 Entering Gaussian System, Link 0=g09
 Input=ala_SS_Trans_Neu_CuCl_3.com
 Output=ala_SS_Trans_Neu_CuCl_3.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-46064.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     46066.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 This software contains proprietary and confidential information,
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                28-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Wed Jul 28 17:34:17 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ------------------------------------
 Ala_SS_Trans_Neu_CuCl_3 from scratch
 ------------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     2.26971  -2.14092   1.05948 
 C                     2.55031  -0.77215   0.43913 
 H                     1.20878  -2.36428   1.03573 
 H                     2.60856  -2.14159   2.09031 
 H                     2.80597  -2.92334   0.53376 
 C                     2.15072  -0.77701  -1.02492 
 N                     1.79046   0.28701   1.12236 
 H                     3.61424  -0.56159   0.50394 
 H                     2.31523   1.15075   1.11997 
 H                     1.66175   0.04213   2.09432 
 O                     2.93717  -1.39147  -1.87822 
 H                     3.75188  -1.71688  -1.48883 
 O                     1.1242   -0.27137  -1.42036 
 H                    -3.475     0.43402   0.3649 
 O                    -0.88497  -0.94091   0.95302 
 H                    -2.80821  -1.32152  -2.04676 
 C                    -2.75804  -0.08493  -0.26763 
 C                    -2.05447  -1.07711   0.63796 
 C                    -3.49311  -0.74969  -1.42769 
 O                    -2.71443  -2.09321   1.11805 
 H                    -3.95687   0.01971  -2.03473 
 H                    -3.63191  -2.13102   0.83935 
 H                    -2.11408   1.83124  -0.64878 
 N                    -1.75614   0.89072  -0.72572 
 H                    -1.5526    0.74697  -1.70628 
 H                    -4.28453  -1.40877  -1.08688 
 Cu                    0.0212    0.76251   0.24088 
 Cl                    0.43032   3.01021   0.23472 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1          12          14           1           1           1
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           1           1           1           0           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16           1          16           1          12          12          12          16
 AtmWgt=  15.9949146   1.0078250  15.9949146   1.0078250  15.9949146   1.0078250  12.0000000  12.0000000  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           1           0           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   0.0000000   0.0000000
 AtZNuc=   8.0000000   1.0000000   8.0000000   1.0000000   8.0000000   1.0000000   6.0000000   6.0000000   6.0000000   8.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1           1           1          14           1           1          63          35
 AtmWgt=   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250  62.9295992  34.9688527
 NucSpn=           1           1           1           2           1           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Wed Jul 28 17:34:18 2021, MaxMem=  4294967296 cpu:         5.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5288         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.0844         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0851         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0845         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.5176         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.4717         calculate D2E/DX2 analytically  !
 ! R7    R(2,8)                  1.0865         calculate D2E/DX2 analytically  !
 ! R8    R(6,11)                 1.3131         calculate D2E/DX2 analytically  !
 ! R9    R(6,13)                 1.2107         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0107         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0106         calculate D2E/DX2 analytically  !
 ! R12   R(7,27)                 2.0331         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9598         calculate D2E/DX2 analytically  !
 ! R14   R(14,17)                1.0879         calculate D2E/DX2 analytically  !
 ! R15   R(15,18)                1.2188         calculate D2E/DX2 analytically  !
 ! R16   R(15,27)                2.0567         calculate D2E/DX2 analytically  !
 ! R17   R(16,19)                1.086          calculate D2E/DX2 analytically  !
 ! R18   R(17,18)                1.5164         calculate D2E/DX2 analytically  !
 ! R19   R(17,19)                1.5258         calculate D2E/DX2 analytically  !
 ! R20   R(17,24)                1.4716         calculate D2E/DX2 analytically  !
 ! R21   R(18,20)                1.3033         calculate D2E/DX2 analytically  !
 ! R22   R(19,21)                1.0842         calculate D2E/DX2 analytically  !
 ! R23   R(19,26)                1.0848         calculate D2E/DX2 analytically  !
 ! R24   R(20,22)                0.9596         calculate D2E/DX2 analytically  !
 ! R25   R(23,24)                1.0093         calculate D2E/DX2 analytically  !
 ! R26   R(24,25)                1.0117         calculate D2E/DX2 analytically  !
 ! R27   R(24,27)                2.0272         calculate D2E/DX2 analytically  !
 ! R28   R(27,28)                2.2846         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              110.7992         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              109.1918         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              111.0075         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              109.0369         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              108.9376         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              107.7976         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              109.8934         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              111.1744         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,8)              109.2109         calculate D2E/DX2 analytically  !
 ! A10   A(6,2,7)              108.3131         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,8)              108.4214         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,8)              109.7799         calculate D2E/DX2 analytically  !
 ! A13   A(2,6,11)             118.0803         calculate D2E/DX2 analytically  !
 ! A14   A(2,6,13)             122.48           calculate D2E/DX2 analytically  !
 ! A15   A(11,6,13)            119.4067         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              110.2346         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             109.7468         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,27)             114.6039         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             105.9916         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,27)             104.534          calculate D2E/DX2 analytically  !
 ! A21   A(10,7,27)            111.2757         calculate D2E/DX2 analytically  !
 ! A22   A(6,11,12)            113.7904         calculate D2E/DX2 analytically  !
 ! A23   A(18,15,27)           115.2022         calculate D2E/DX2 analytically  !
 ! A24   A(14,17,18)           105.7043         calculate D2E/DX2 analytically  !
 ! A25   A(14,17,19)           109.4148         calculate D2E/DX2 analytically  !
 ! A26   A(14,17,24)           108.2661         calculate D2E/DX2 analytically  !
 ! A27   A(18,17,19)           113.1107         calculate D2E/DX2 analytically  !
 ! A28   A(18,17,24)           107.6867         calculate D2E/DX2 analytically  !
 ! A29   A(19,17,24)           112.3452         calculate D2E/DX2 analytically  !
 ! A30   A(15,18,17)           121.7654         calculate D2E/DX2 analytically  !
 ! A31   A(15,18,20)           118.5416         calculate D2E/DX2 analytically  !
 ! A32   A(17,18,20)           119.6808         calculate D2E/DX2 analytically  !
 ! A33   A(16,19,17)           111.0384         calculate D2E/DX2 analytically  !
 ! A34   A(16,19,21)           108.921          calculate D2E/DX2 analytically  !
 ! A35   A(16,19,26)           108.6196         calculate D2E/DX2 analytically  !
 ! A36   A(17,19,21)           108.8187         calculate D2E/DX2 analytically  !
 ! A37   A(17,19,26)           112.1665         calculate D2E/DX2 analytically  !
 ! A38   A(21,19,26)           107.1564         calculate D2E/DX2 analytically  !
 ! A39   A(18,20,22)           114.0717         calculate D2E/DX2 analytically  !
 ! A40   A(17,24,23)           110.6494         calculate D2E/DX2 analytically  !
 ! A41   A(17,24,25)           110.1497         calculate D2E/DX2 analytically  !
 ! A42   A(17,24,27)           113.9883         calculate D2E/DX2 analytically  !
 ! A43   A(23,24,25)           106.1198         calculate D2E/DX2 analytically  !
 ! A44   A(23,24,27)           109.4824         calculate D2E/DX2 analytically  !
 ! A45   A(25,24,27)           106.066          calculate D2E/DX2 analytically  !
 ! A46   A(7,27,15)             92.2686         calculate D2E/DX2 analytically  !
 ! A47   A(7,27,28)             94.3263         calculate D2E/DX2 analytically  !
 ! A48   A(15,27,24)            80.2816         calculate D2E/DX2 analytically  !
 ! A49   A(15,27,28)           153.4672         calculate D2E/DX2 analytically  !
 ! A50   A(24,27,28)            95.3645         calculate D2E/DX2 analytically  !
 ! A51   L(7,27,24,15,-1)      172.5502         calculate D2E/DX2 analytically  !
 ! A52   L(7,27,24,15,-2)      186.871          calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)            -62.9173         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,7)             56.9844         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,8)            178.2687         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)            176.9724         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,7)            -63.1258         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,8)             58.1585         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)             58.264          calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,7)            178.1658         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,8)            -60.5499         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,6,11)           -75.6581         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,6,13)           102.2366         calculate D2E/DX2 analytically  !
 ! D12   D(7,2,6,11)           162.7147         calculate D2E/DX2 analytically  !
 ! D13   D(7,2,6,13)           -19.3906         calculate D2E/DX2 analytically  !
 ! D14   D(8,2,6,11)            43.64           calculate D2E/DX2 analytically  !
 ! D15   D(8,2,6,13)          -138.4653         calculate D2E/DX2 analytically  !
 ! D16   D(1,2,7,9)            147.3308         calculate D2E/DX2 analytically  !
 ! D17   D(1,2,7,10)            30.9532         calculate D2E/DX2 analytically  !
 ! D18   D(1,2,7,27)           -95.0907         calculate D2E/DX2 analytically  !
 ! D19   D(6,2,7,9)            -91.8334         calculate D2E/DX2 analytically  !
 ! D20   D(6,2,7,10)           151.789          calculate D2E/DX2 analytically  !
 ! D21   D(6,2,7,27)            25.7451         calculate D2E/DX2 analytically  !
 ! D22   D(8,2,7,9)             26.3801         calculate D2E/DX2 analytically  !
 ! D23   D(8,2,7,10)           -89.9975         calculate D2E/DX2 analytically  !
 ! D24   D(8,2,7,27)           143.9586         calculate D2E/DX2 analytically  !
 ! D25   D(2,6,11,12)           -5.4547         calculate D2E/DX2 analytically  !
 ! D26   D(13,6,11,12)         176.584          calculate D2E/DX2 analytically  !
 ! D27   D(2,7,27,15)           75.7056         calculate D2E/DX2 analytically  !
 ! D28   D(2,7,27,28)         -130.013          calculate D2E/DX2 analytically  !
 ! D29   D(9,7,27,15)         -163.5177         calculate D2E/DX2 analytically  !
 ! D30   D(9,7,27,28)           -9.2363         calculate D2E/DX2 analytically  !
 ! D31   D(10,7,27,15)         -49.5406         calculate D2E/DX2 analytically  !
 ! D32   D(10,7,27,28)         104.7408         calculate D2E/DX2 analytically  !
 ! D33   D(27,15,18,17)          2.6821         calculate D2E/DX2 analytically  !
 ! D34   D(27,15,18,20)       -176.0474         calculate D2E/DX2 analytically  !
 ! D35   D(18,15,27,7)        -179.9293         calculate D2E/DX2 analytically  !
 ! D36   D(18,15,27,24)         -6.8003         calculate D2E/DX2 analytically  !
 ! D37   D(18,15,27,28)         75.6911         calculate D2E/DX2 analytically  !
 ! D38   D(14,17,18,15)       -110.4733         calculate D2E/DX2 analytically  !
 ! D39   D(14,17,18,20)         68.242          calculate D2E/DX2 analytically  !
 ! D40   D(19,17,18,15)        129.8298         calculate D2E/DX2 analytically  !
 ! D41   D(19,17,18,20)        -51.4549         calculate D2E/DX2 analytically  !
 ! D42   D(24,17,18,15)          5.083          calculate D2E/DX2 analytically  !
 ! D43   D(24,17,18,20)       -176.2017         calculate D2E/DX2 analytically  !
 ! D44   D(14,17,19,16)       -176.8951         calculate D2E/DX2 analytically  !
 ! D45   D(14,17,19,21)         63.2289         calculate D2E/DX2 analytically  !
 ! D46   D(14,17,19,26)        -55.1534         calculate D2E/DX2 analytically  !
 ! D47   D(18,17,19,16)        -59.3504         calculate D2E/DX2 analytically  !
 ! D48   D(18,17,19,21)       -179.2264         calculate D2E/DX2 analytically  !
 ! D49   D(18,17,19,26)         62.3913         calculate D2E/DX2 analytically  !
 ! D50   D(24,17,19,16)         62.8279         calculate D2E/DX2 analytically  !
 ! D51   D(24,17,19,21)        -57.048          calculate D2E/DX2 analytically  !
 ! D52   D(24,17,19,26)       -175.4304         calculate D2E/DX2 analytically  !
 ! D53   D(14,17,24,23)        -20.3505         calculate D2E/DX2 analytically  !
 ! D54   D(14,17,24,25)       -137.3727         calculate D2E/DX2 analytically  !
 ! D55   D(14,17,24,27)        103.5537         calculate D2E/DX2 analytically  !
 ! D56   D(18,17,24,23)       -134.2058         calculate D2E/DX2 analytically  !
 ! D57   D(18,17,24,25)        108.7721         calculate D2E/DX2 analytically  !
 ! D58   D(18,17,24,27)        -10.3016         calculate D2E/DX2 analytically  !
 ! D59   D(19,17,24,23)        100.589          calculate D2E/DX2 analytically  !
 ! D60   D(19,17,24,25)        -16.4331         calculate D2E/DX2 analytically  !
 ! D61   D(19,17,24,27)       -135.5068         calculate D2E/DX2 analytically  !
 ! D62   D(15,18,20,22)        179.1335         calculate D2E/DX2 analytically  !
 ! D63   D(17,18,20,22)          0.3769         calculate D2E/DX2 analytically  !
 ! D64   D(17,24,27,15)          9.4671         calculate D2E/DX2 analytically  !
 ! D65   D(17,24,27,28)       -144.1205         calculate D2E/DX2 analytically  !
 ! D66   D(23,24,27,15)        133.9982         calculate D2E/DX2 analytically  !
 ! D67   D(23,24,27,28)        -19.5895         calculate D2E/DX2 analytically  !
 ! D68   D(25,24,27,15)       -111.8997         calculate D2E/DX2 analytically  !
 ! D69   D(25,24,27,28)         94.5126         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    159 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 17:34:18 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.269711   -2.140919    1.059479
      2          6           0        2.550310   -0.772153    0.439129
      3          1           0        1.208783   -2.364281    1.035731
      4          1           0        2.608556   -2.141590    2.090308
      5          1           0        2.805971   -2.923344    0.533762
      6          6           0        2.150717   -0.777012   -1.024915
      7          7           0        1.790455    0.287009    1.122358
      8          1           0        3.614241   -0.561588    0.503943
      9          1           0        2.315234    1.150748    1.119966
     10          1           0        1.661754    0.042128    2.094323
     11          8           0        2.937173   -1.391465   -1.878222
     12          1           0        3.751879   -1.716878   -1.488829
     13          8           0        1.124195   -0.271365   -1.420355
     14          1           0       -3.475000    0.434019    0.364897
     15          8           0       -0.884968   -0.940905    0.953023
     16          1           0       -2.808210   -1.321521   -2.046756
     17          6           0       -2.758042   -0.084930   -0.267630
     18          6           0       -2.054474   -1.077111    0.637957
     19          6           0       -3.493114   -0.749689   -1.427690
     20          8           0       -2.714432   -2.093212    1.118048
     21          1           0       -3.956868    0.019711   -2.034727
     22          1           0       -3.631911   -2.131018    0.839346
     23          1           0       -2.114076    1.831236   -0.648776
     24          7           0       -1.756144    0.890724   -0.725721
     25          1           0       -1.552599    0.746973   -1.706284
     26          1           0       -4.284530   -1.408768   -1.086876
     27         29           0        0.021201    0.762512    0.240876
     28         17           0        0.430317    3.010214    0.234717
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528754   0.000000
     3  H    1.084446   2.165756   0.000000
     4  H    1.085092   2.145960   1.766660   0.000000
     5  H    1.084501   2.168396   1.765087   1.752982   0.000000
     6  C    2.493812   1.517604   2.766392   3.431662   2.732320
     7  N    2.475576   1.471736   2.715729   2.739399   3.418199
     8  H    2.147247   1.086502   3.052659   2.454458   2.496414
     9  H    3.292537   2.053375   3.686022   3.444864   4.145200
    10  H    2.491226   2.047499   2.667696   2.380142   3.540990
    11  O    3.104396   2.429676   3.524887   4.052148   2.860338
    12  H    2.978340   2.460345   3.641411   3.781242   2.537947
    13  O    3.310138   2.396304   3.227973   4.245683   3.698640
    14  H    6.333597   6.145301   5.497120   6.827918   7.123973
    15  O    3.376887   3.477600   2.533107   3.865200   4.210567
    16  H    6.008776   5.932551   5.169653   6.865069   6.383098
    17  C    5.591655   5.399110   4.757089   6.212093   6.297385
    18  C    4.473024   4.619152   3.530422   4.998629   5.200323
    19  C    6.428972   6.325227   5.548260   7.179420   6.946261
    20  O    4.984715   5.470250   3.933430   5.411269   5.612963
    21  H    7.280983   7.006453   6.464911   8.049343   7.809910
    22  H    5.905734   6.342440   4.850288   6.364625   6.493650
    23  H    6.157413   5.451391   5.610822   6.751976   6.943435
    24  N    5.346523   4.761048   4.742211   6.014612   6.078347
    25  H    5.531674   4.872823   4.982347   6.330333   6.122595
    26  H    6.935486   7.031999   5.966151   7.625363   7.429375
    27  Cu   3.762422   2.964944   3.437874   4.306810   4.628851
    28  Cl   5.531525   4.340790   5.489338   5.893134   6.398458
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.423368   0.000000
     8  H    2.127373   2.104459   0.000000
     9  H    2.888570   1.010665   2.235844   0.000000
    10  H    3.261858   1.010567   2.589592   1.614139   0.000000
    11  O    1.313087   3.624323   2.611863   3.979797   4.411689
    12  H    1.913709   3.831585   2.307548   4.134373   4.505741
    13  O    1.210702   2.687205   3.160298   3.145506   3.569343
    14  H    5.920039   5.321689   7.160161   5.883081   5.434219
    15  O    3.626911   2.948616   4.537448   3.826771   2.958836
    16  H    5.092309   5.811916   6.952082   6.510754   6.244089
    17  C    5.014815   4.770663   6.436499   5.402819   5.012939
    18  C    4.531979   4.108400   5.693685   4.928492   4.145365
    19  C    5.658251   5.957650   7.367570   6.621112   6.293188
    20  O    5.476710   5.095044   6.540267   5.985050   4.966266
    21  H    6.241561   6.562801   8.006525   7.111301   6.972695
    22  H    6.224756   5.943821   7.421747   6.798328   5.858363
    23  H    5.013272   4.557073   6.314110   4.817707   4.998239
    24  N    4.258453   4.044531   5.697571   4.477755   4.511628
    25  H    4.062185   4.403271   5.770067   4.807375   5.027274
    26  H    6.466480   6.682950   8.101790   7.414726   6.898074
    27  Cu   2.916710   2.033070   3.838278   2.487190   2.577913
    28  Cl   4.346209   3.170761   4.792455   2.791808   3.712695
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959826   0.000000
    13  O    2.179715   2.999820   0.000000
    14  H    7.034198   7.764692   4.983702   0.000000
    15  O    4.777836   5.297653   3.180871   2.990748   0.000000
    16  H    5.748280   6.595632   4.118132   3.056567   3.583630
    17  C    6.061065   6.821558   4.054047   1.087854   2.393970
    18  C    5.598796   6.216611   3.871668   2.091882   1.218837
    19  C    6.477920   7.309522   4.642024   2.148223   3.536493
    20  O    6.435116   6.982164   4.949512   2.744558   2.168406
    21  H    7.038729   7.920766   5.126342   2.482346   4.391583
    22  H    7.147376   7.753210   5.584362   2.613262   2.995828
    23  H    6.116572   6.906825   3.937342   2.198150   3.429465
    24  N    5.344518   6.141681   3.182659   2.086263   2.632868
    25  H    4.975996   5.852806   2.878193   2.843124   3.219717
    26  H    7.264952   8.052352   5.537075   2.481703   3.992130
    27  Cu   4.199177   4.801793   2.246149   3.513789   2.056678
    28  Cl   5.488499   6.028995   3.740253   4.680302   4.225787
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.167248   0.000000
    18  C    2.799203   1.516416   0.000000
    19  C    1.085969   1.525770   2.538462   0.000000
    20  O    3.258878   2.440328   1.303263   2.981976   0.000000
    21  H    1.765917   2.137935   3.459098   1.084222   3.993505
    22  H    3.108593   2.485059   1.907770   2.658343   0.959621
    23  H    3.517961   2.057099   3.180836   3.028139   4.345502
    24  N    2.783164   1.471580   2.412673   2.490137   3.636162
    25  H    2.443593   2.053017   3.012412   2.466416   4.170534
    26  H    1.763095   2.180339   2.838696   1.084840   2.792017
    27  Cu   4.193092   2.949734   2.801841   4.173880   4.050713
    28  Cl   5.870017   4.471901   4.800314   5.682762   6.059264
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.604376   0.000000
    23  H    2.932297   4.496419   0.000000
    24  N    2.704690   3.885725   1.009256   0.000000
    25  H    2.533238   4.368822   1.615304   1.011731   0.000000
    26  H    1.745376   2.158214   3.924338   3.436689   3.534732
    27  Cu   4.642753   4.698501   2.548148   2.027240   2.503701
    28  Cl   5.774156   6.580239   2.940150   3.193007   3.580740
                   26         27         28
    26  H    0.000000
    27  Cu   5.001670   0.000000
    28  Cl   6.595740   2.284640   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.269711   -2.140919   -1.059479
      2          6           0       -2.550310   -0.772153   -0.439129
      3          1           0       -1.208783   -2.364281   -1.035731
      4          1           0       -2.608556   -2.141590   -2.090308
      5          1           0       -2.805971   -2.923344   -0.533762
      6          6           0       -2.150717   -0.777012    1.024915
      7          7           0       -1.790455    0.287009   -1.122358
      8          1           0       -3.614241   -0.561588   -0.503943
      9          1           0       -2.315234    1.150748   -1.119966
     10          1           0       -1.661754    0.042128   -2.094323
     11          8           0       -2.937173   -1.391465    1.878222
     12          1           0       -3.751879   -1.716878    1.488829
     13          8           0       -1.124195   -0.271365    1.420355
     14          1           0        3.475000    0.434019   -0.364897
     15          8           0        0.884968   -0.940905   -0.953023
     16          1           0        2.808210   -1.321521    2.046756
     17          6           0        2.758042   -0.084930    0.267630
     18          6           0        2.054474   -1.077111   -0.637957
     19          6           0        3.493114   -0.749689    1.427690
     20          8           0        2.714432   -2.093212   -1.118048
     21          1           0        3.956868    0.019711    2.034727
     22          1           0        3.631911   -2.131018   -0.839346
     23          1           0        2.114076    1.831236    0.648776
     24          7           0        1.756144    0.890724    0.725721
     25          1           0        1.552599    0.746973    1.706284
     26          1           0        4.284530   -1.408768    1.086876
     27         29           0       -0.021201    0.762512   -0.240876
     28         17           0       -0.430317    3.010214   -0.234717
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5974756      0.4096652      0.3155436
 Leave Link  202 at Wed Jul 28 17:34:18 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1579.6728972531 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2133
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.13D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     132
 GePol: Fraction of low-weight points (<1% of avg)   =       6.19%
 GePol: Cavity surface area                          =    289.605 Ang**2
 GePol: Cavity volume                                =    303.176 Ang**3
 Leave Link  301 at Wed Jul 28 17:34:18 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.85D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.71D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 17:34:19 2021, MaxMem=  4294967296 cpu:         8.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 17:34:19 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05144751122    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed Jul 28 17:34:21 2021, MaxMem=  4294967296 cpu:        28.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13649067.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for    157.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.76D-15 for   1878    175.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for    311.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.73D-08 for   1861   1855.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.88D-15 for    661.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.14D-14 for   1537    661.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    146.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.81D-16 for   1866    151.
 E= -2744.99699572676    
 DIIS: error= 6.07D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2744.99699572676     IErMin= 1 ErrMin= 6.07D-02
 ErrMax= 6.07D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D+01 BMatP= 1.99D+01
 IDIUse=3 WtCom= 3.93D-01 WtEn= 6.07D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    -0.803 Goal=   None    Shift=    0.000
 Gap=     1.759 Goal=   None    Shift=    0.000
 GapD=   -0.803 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=6.63D-01 MaxDP=9.16D+01              OVMax= 9.18D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.02D-02    CP:  1.42D+00
 E= -2745.73856741423     Delta-E=       -0.741571687476 Rises=F Damp=T
 DIIS: error= 3.89D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2745.73856741423     IErMin= 2 ErrMin= 3.89D-02
 ErrMax= 3.89D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D+00 BMatP= 1.99D+01
 IDIUse=3 WtCom= 6.11D-01 WtEn= 3.89D-01
 Coeff-Com: -0.178D+01 0.278D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.109D+01 0.209D+01
 Gap=     0.388 Goal=   None    Shift=    0.000
 Gap=     0.050 Goal=   None    Shift=    0.000
 RMSDP=1.05D-01 MaxDP=1.65D+01 DE=-7.42D-01 OVMax= 8.10D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.41D-02    CP:  8.30D-01  1.70D+00
 E= -2746.14984279099     Delta-E=       -0.411275376755 Rises=F Damp=F
 DIIS: error= 5.67D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2746.14984279099     IErMin= 2 ErrMin= 3.89D-02
 ErrMax= 5.67D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D+01 BMatP= 8.50D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.380D+00 0.126D-01 0.607D+00
 Coeff:      0.380D+00 0.126D-01 0.607D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.083 Goal=   None    Shift=    0.000
 RMSDP=8.08D-02 MaxDP=1.21D+01 DE=-4.11D-01 OVMax= 3.82D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.73D-02    CP:  5.43D-01  4.50D-01  5.07D-01
 E= -2747.50861480642     Delta-E=       -1.358772015435 Rises=F Damp=F
 DIIS: error= 1.41D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.50861480642     IErMin= 4 ErrMin= 1.41D-02
 ErrMax= 1.41D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-01 BMatP= 8.50D+00
 IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01
 Coeff-Com: -0.468D+00 0.694D+00 0.109D+00 0.664D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.401D+00 0.596D+00 0.938D-01 0.712D+00
 Gap=     0.382 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=2.27D-02 MaxDP=3.02D+00 DE=-1.36D+00 OVMax= 5.31D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.03D-02    CP:  4.30D-01  5.07D-01  6.43D-01  5.17D-01
 E= -2747.55147044249     Delta-E=       -0.042855636068 Rises=F Damp=F
 DIIS: error= 7.04D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.55147044249     IErMin= 5 ErrMin= 7.04D-03
 ErrMax= 7.04D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-01 BMatP= 7.10D-01
 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.04D-02
 Coeff-Com: -0.145D+00 0.197D+00 0.962D-02 0.416D+00 0.522D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.287D+00 0.713D+00
 Coeff:     -0.135D+00 0.183D+00 0.894D-02 0.407D+00 0.536D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.267 Goal=   None    Shift=    0.000
 RMSDP=6.43D-03 MaxDP=1.03D+00 DE=-4.29D-02 OVMax= 7.37D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.12D-03    CP:  4.60D-01  4.63D-01  5.87D-01  5.84D-01  1.08D+00
 E= -2747.58544849563     Delta-E=       -0.033978053138 Rises=F Damp=F
 DIIS: error= 1.12D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58544849563     IErMin= 6 ErrMin= 1.12D-03
 ErrMax= 1.12D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-03 BMatP= 2.49D-01
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02
 Coeff-Com:  0.134D-02-0.479D-02-0.121D-02 0.245D-01 0.130D+00 0.850D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.133D-02-0.473D-02-0.119D-02 0.242D-01 0.129D+00 0.852D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.82D-03 MaxDP=5.01D-01 DE=-3.40D-02 OVMax= 3.13D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.06D-03    CP:  4.66D-01  4.95D-01  6.09D-01  5.53D-01  1.19D+00
                    CP:  1.37D+00
 E= -2747.58824023152     Delta-E=       -0.002791735892 Rises=F Damp=F
 DIIS: error= 8.36D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58824023152     IErMin= 7 ErrMin= 8.36D-04
 ErrMax= 8.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-03 BMatP= 7.23D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.36D-03
 Coeff-Com:  0.167D-02-0.235D-02 0.361D-02-0.885D-01-0.886D-01 0.295D+00
 Coeff-Com:  0.879D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.166D-02-0.233D-02 0.358D-02-0.877D-01-0.879D-01 0.293D+00
 Coeff:      0.880D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.46D-03 MaxDP=2.33D-01 DE=-2.79D-03 OVMax= 2.43D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.71D-04    CP:  4.62D-01  5.14D-01  6.28D-01  5.37D-01  1.20D+00
                    CP:  1.47D+00  1.34D+00
 E= -2747.58935925581     Delta-E=       -0.001119024286 Rises=F Damp=F
 DIIS: error= 2.80D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58935925581     IErMin= 8 ErrMin= 2.80D-04
 ErrMax= 2.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-04 BMatP= 3.19D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03
 Coeff-Com: -0.424D-02 0.586D-02 0.342D-02-0.202D-01-0.381D-01-0.687D-01
 Coeff-Com:  0.238D+00 0.884D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.423D-02 0.585D-02 0.341D-02-0.201D-01-0.380D-01-0.685D-01
 Coeff:      0.237D+00 0.885D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.30D-04 MaxDP=6.05D-02 DE=-1.12D-03 OVMax= 1.28D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.08D-04    CP:  4.61D-01  5.16D-01  6.33D-01  5.36D-01  1.17D+00
                    CP:  1.46D+00  1.40D+00  1.41D+00
 E= -2747.58955260119     Delta-E=       -0.000193345379 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58955260119     IErMin= 9 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 3.45D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com: -0.259D-02 0.337D-02 0.177D-02 0.754D-02 0.359D-03-0.856D-01
 Coeff-Com: -0.668D-01 0.375D+00 0.767D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.259D-02 0.337D-02 0.177D-02 0.753D-02 0.359D-03-0.855D-01
 Coeff:     -0.667D-01 0.374D+00 0.768D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.45D-04 MaxDP=4.22D-02 DE=-1.93D-04 OVMax= 6.17D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.13D-05    CP:  4.60D-01  5.18D-01  6.35D-01  5.37D-01  1.15D+00
                    CP:  1.43D+00  1.42D+00  1.62D+00  1.61D+00
 E= -2747.58960559292     Delta-E=       -0.000052991738 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58960559292     IErMin=10 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-05 BMatP= 1.14D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
 Coeff-Com: -0.770D-03 0.896D-03 0.232D-03 0.342D-02 0.612D-02-0.138D-02
 Coeff-Com: -0.587D-01-0.102D+00 0.130D+00 0.102D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.769D-03 0.895D-03 0.231D-03 0.341D-02 0.612D-02-0.138D-02
 Coeff:     -0.586D-01-0.102D+00 0.130D+00 0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.93D-04 MaxDP=3.60D-02 DE=-5.30D-05 OVMax= 3.36D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.91D-05    CP:  4.59D-01  5.19D-01  6.37D-01  5.38D-01  1.14D+00
                    CP:  1.38D+00  1.43D+00  1.79D+00  2.07D+00  1.75D+00
 E= -2747.58962763230     Delta-E=       -0.000022039374 Rises=F Damp=F
 DIIS: error= 8.52D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58962763230     IErMin=11 ErrMin= 8.52D-05
 ErrMax= 8.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-06 BMatP= 2.79D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.321D-03-0.481D-03-0.220D-03-0.225D-03 0.220D-02 0.164D-01
 Coeff-Com: -0.744D-02-0.987D-01-0.104D+00 0.338D+00 0.854D+00
 Coeff:      0.321D-03-0.481D-03-0.220D-03-0.225D-03 0.220D-02 0.164D-01
 Coeff:     -0.744D-02-0.987D-01-0.104D+00 0.338D+00 0.854D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.49D-04 MaxDP=2.22D-02 DE=-2.20D-05 OVMax= 1.51D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.47D-05    CP:  4.59D-01  5.18D-01  6.37D-01  5.39D-01  1.13D+00
                    CP:  1.36D+00  1.41D+00  1.85D+00  2.30D+00  2.15D+00
                    CP:  1.35D+00
 E= -2747.58963906412     Delta-E=       -0.000011431825 Rises=F Damp=F
 DIIS: error= 7.72D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58963906412     IErMin=12 ErrMin= 7.72D-05
 ErrMax= 7.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-06 BMatP= 7.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.383D-03-0.435D-03-0.212D-03-0.118D-02-0.180D-02 0.560D-02
 Coeff-Com:  0.258D-01 0.221D-01-0.927D-01-0.385D+00 0.238D+00 0.119D+01
 Coeff:      0.383D-03-0.435D-03-0.212D-03-0.118D-02-0.180D-02 0.560D-02
 Coeff:      0.258D-01 0.221D-01-0.927D-01-0.385D+00 0.238D+00 0.119D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.48D-04 MaxDP=2.01D-02 DE=-1.14D-05 OVMax= 2.13D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.61D-05    CP:  4.58D-01  5.17D-01  6.36D-01  5.39D-01  1.13D+00
                    CP:  1.34D+00  1.40D+00  1.90D+00  2.50D+00  2.54D+00
                    CP:  1.85D+00  2.27D+00
 E= -2747.58965264308     Delta-E=       -0.000013578961 Rises=F Damp=F
 DIIS: error= 6.40D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58965264308     IErMin=13 ErrMin= 6.40D-05
 ErrMax= 6.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 5.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-03-0.714D-04 0.102D-03 0.347D-06-0.302D-02-0.167D-01
 Coeff-Com:  0.183D-01 0.114D+00 0.838D-01-0.513D+00-0.888D+00 0.414D+00
 Coeff-Com:  0.179D+01
 Coeff:      0.111D-03-0.714D-04 0.102D-03 0.347D-06-0.302D-02-0.167D-01
 Coeff:      0.183D-01 0.114D+00 0.838D-01-0.513D+00-0.888D+00 0.414D+00
 Coeff:      0.179D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.32D-04 MaxDP=2.78D-02 DE=-1.36D-05 OVMax= 4.22D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.19D-05    CP:  4.57D-01  5.16D-01  6.35D-01  5.40D-01  1.12D+00
                    CP:  1.31D+00  1.38D+00  1.98D+00  2.77D+00  3.00D+00
                    CP:  2.75D+00  3.00D+00  3.00D+00
 E= -2747.58967204808     Delta-E=       -0.000019404995 Rises=F Damp=F
 DIIS: error= 3.77D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58967204808     IErMin=14 ErrMin= 3.77D-05
 ErrMax= 3.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 3.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.568D-03 0.756D-03 0.155D-03 0.624D-03 0.837D-03-0.508D-02
 Coeff-Com: -0.146D-01-0.100D-01 0.684D-01 0.193D+00-0.317D+00-0.801D+00
 Coeff-Com:  0.322D+00 0.156D+01
 Coeff:     -0.568D-03 0.756D-03 0.155D-03 0.624D-03 0.837D-03-0.508D-02
 Coeff:     -0.146D-01-0.100D-01 0.684D-01 0.193D+00-0.317D+00-0.801D+00
 Coeff:      0.322D+00 0.156D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.38D-04 MaxDP=2.96D-02 DE=-1.94D-05 OVMax= 4.10D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.18D-05    CP:  4.56D-01  5.14D-01  6.34D-01  5.41D-01  1.12D+00
                    CP:  1.28D+00  1.36D+00  2.07D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.51D+00
 E= -2747.58968151849     Delta-E=       -0.000009470414 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58968151849     IErMin=15 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 1.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.772D-04 0.574D-04 0.404D-04 0.254D-03 0.104D-02 0.292D-02
 Coeff-Com: -0.964D-02-0.319D-01-0.222D-02 0.197D+00 0.171D+00-0.306D+00
 Coeff-Com: -0.470D+00 0.378D+00 0.107D+01
 Coeff:     -0.772D-04 0.574D-04 0.404D-04 0.254D-03 0.104D-02 0.292D-02
 Coeff:     -0.964D-02-0.319D-01-0.222D-02 0.197D+00 0.171D+00-0.306D+00
 Coeff:     -0.470D+00 0.378D+00 0.107D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.98D-05 MaxDP=1.05D-02 DE=-9.47D-06 OVMax= 1.52D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.74D-05    CP:  4.56D-01  5.13D-01  6.34D-01  5.41D-01  1.12D+00
                    CP:  1.28D+00  1.35D+00  2.09D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
 E= -2747.58968262671     Delta-E=       -0.000001108218 Rises=F Damp=F
 DIIS: error= 3.36D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58968262671     IErMin=16 ErrMin= 3.36D-06
 ErrMax= 3.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-08 BMatP= 2.74D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.369D-04-0.585D-04-0.141D-04-0.303D-04 0.143D-03 0.120D-02
 Coeff-Com:  0.476D-03-0.251D-02-0.106D-01 0.882D-03 0.831D-01 0.822D-01
 Coeff-Com: -0.140D+00-0.203D+00 0.213D+00 0.976D+00
 Coeff:      0.369D-04-0.585D-04-0.141D-04-0.303D-04 0.143D-03 0.120D-02
 Coeff:      0.476D-03-0.251D-02-0.106D-01 0.882D-03 0.831D-01 0.822D-01
 Coeff:     -0.140D+00-0.203D+00 0.213D+00 0.976D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.42D-05 MaxDP=1.56D-03 DE=-1.11D-06 OVMax= 2.97D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.95D-06    CP:  4.56D-01  5.13D-01  6.34D-01  5.42D-01  1.12D+00
                    CP:  1.28D+00  1.35D+00  2.10D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.36D+00
 E= -2747.58968271406     Delta-E=       -0.000000087348 Rises=F Damp=F
 DIIS: error= 2.13D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58968271406     IErMin=17 ErrMin= 2.13D-06
 ErrMax= 2.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 5.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-04-0.196D-04-0.176D-04-0.614D-04-0.183D-03-0.333D-03
 Coeff-Com:  0.242D-02 0.685D-02-0.236D-02-0.460D-01-0.169D-01 0.933D-01
 Coeff-Com:  0.724D-01-0.142D+00-0.201D+00 0.267D+00 0.967D+00
 Coeff:      0.224D-04-0.196D-04-0.176D-04-0.614D-04-0.183D-03-0.333D-03
 Coeff:      0.242D-02 0.685D-02-0.236D-02-0.460D-01-0.169D-01 0.933D-01
 Coeff:      0.724D-01-0.142D+00-0.201D+00 0.267D+00 0.967D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.73D-06 MaxDP=8.13D-04 DE=-8.73D-08 OVMax= 8.33D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  4.56D-01  5.13D-01  6.34D-01  5.42D-01  1.12D+00
                    CP:  1.28D+00  1.35D+00  2.10D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.50D+00  1.31D+00
 E= -2747.58968273780     Delta-E=       -0.000000023740 Rises=F Damp=F
 DIIS: error= 1.54D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58968273780     IErMin=18 ErrMin= 1.54D-06
 ErrMax= 1.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-09 BMatP= 1.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.369D-05-0.189D-06 0.143D-05 0.184D-04-0.693D-04-0.317D-03
 Coeff-Com:  0.415D-04 0.718D-03 0.247D-02-0.203D-02-0.241D-01-0.176D-01
 Coeff-Com:  0.420D-01 0.525D-01-0.804D-01-0.262D+00 0.104D+00 0.119D+01
 Coeff:      0.369D-05-0.189D-06 0.143D-05 0.184D-04-0.693D-04-0.317D-03
 Coeff:      0.415D-04 0.718D-03 0.247D-02-0.203D-02-0.241D-01-0.176D-01
 Coeff:      0.420D-01 0.525D-01-0.804D-01-0.262D+00 0.104D+00 0.119D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.38D-06 MaxDP=5.63D-04 DE=-2.37D-08 OVMax= 7.77D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  4.56D-01  5.13D-01  6.34D-01  5.42D-01  1.12D+00
                    CP:  1.28D+00  1.35D+00  2.11D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.55D+00  1.36D+00  1.71D+00
 E= -2747.58968274975     Delta-E=       -0.000000011955 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58968274975     IErMin=19 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 7.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.663D-06-0.376D-05 0.680D-05 0.505D-05 0.208D-04 0.708D-04
 Coeff-Com: -0.513D-03-0.158D-02 0.342D-03 0.100D-01 0.168D-02-0.211D-01
 Coeff-Com: -0.140D-01 0.376D-01 0.426D-01-0.965D-01-0.263D+00 0.888D-01
 Coeff-Com:  0.122D+01
 Coeff:      0.663D-06-0.376D-05 0.680D-05 0.505D-05 0.208D-04 0.708D-04
 Coeff:     -0.513D-03-0.158D-02 0.342D-03 0.100D-01 0.168D-02-0.211D-01
 Coeff:     -0.140D-01 0.376D-01 0.426D-01-0.965D-01-0.263D+00 0.888D-01
 Coeff:      0.122D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.75D-06 MaxDP=2.32D-04 DE=-1.20D-08 OVMax= 7.06D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.28D-07    CP:  4.56D-01  5.13D-01  6.34D-01  5.42D-01  1.12D+00
                    CP:  1.28D+00  1.35D+00  2.11D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.55D+00  1.31D+00  2.12D+00  1.72D+00
 E= -2747.58968275627     Delta-E=       -0.000000006516 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58968275627     IErMin=20 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 2.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-04 0.130D-04 0.949D-06-0.117D-04 0.276D-04 0.112D-03
 Coeff-Com: -0.933D-05-0.215D-03-0.931D-03 0.320D-03 0.782D-02 0.693D-02
 Coeff-Com: -0.139D-01-0.183D-01 0.299D-01 0.808D-01-0.605D-01-0.414D+00
 Coeff-Com:  0.139D+00 0.124D+01
 Coeff:     -0.108D-04 0.130D-04 0.949D-06-0.117D-04 0.276D-04 0.112D-03
 Coeff:     -0.933D-05-0.215D-03-0.931D-03 0.320D-03 0.782D-02 0.693D-02
 Coeff:     -0.139D-01-0.183D-01 0.299D-01 0.808D-01-0.605D-01-0.414D+00
 Coeff:      0.139D+00 0.124D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.34D-06 MaxDP=2.37D-04 DE=-6.52D-09 OVMax= 6.49D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58968276054     Delta-E=       -0.000000004266 Rises=F Damp=F
 DIIS: error= 8.03D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58968276054     IErMin=20 ErrMin= 8.03D-07
 ErrMax= 8.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-10 BMatP= 1.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-05-0.384D-05 0.102D-04 0.474D-05-0.685D-04 0.112D-03
 Coeff-Com:  0.678D-03 0.331D-03-0.294D-02-0.680D-03 0.659D-02 0.395D-02
 Coeff-Com: -0.143D-01-0.132D-01 0.482D-01 0.124D+00-0.661D-01-0.664D+00
 Coeff-Com:  0.401D-01 0.154D+01
 Coeff:      0.101D-05-0.384D-05 0.102D-04 0.474D-05-0.685D-04 0.112D-03
 Coeff:      0.678D-03 0.331D-03-0.294D-02-0.680D-03 0.659D-02 0.395D-02
 Coeff:     -0.143D-01-0.132D-01 0.482D-01 0.124D+00-0.661D-01-0.664D+00
 Coeff:      0.401D-01 0.154D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.83D-07 MaxDP=7.41D-05 DE=-4.27D-09 OVMax= 7.82D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.77D-07    CP:  1.00D+00
 E= -2747.58968276409     Delta-E=       -0.000000003559 Rises=F Damp=F
 DIIS: error= 5.57D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58968276409     IErMin=20 ErrMin= 5.57D-07
 ErrMax= 5.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-10 BMatP= 9.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.246D-05 0.159D-04-0.886D-06-0.388D-04-0.884D-04-0.229D-03
 Coeff-Com:  0.475D-03 0.194D-02-0.222D-02-0.608D-02 0.289D-02 0.112D-01
 Coeff-Com: -0.931D-02-0.311D-01 0.388D-01 0.179D+00-0.167D+00-0.637D+00
 Coeff-Com:  0.221D+00 0.140D+01
 Coeff:     -0.246D-05 0.159D-04-0.886D-06-0.388D-04-0.884D-04-0.229D-03
 Coeff:      0.475D-03 0.194D-02-0.222D-02-0.608D-02 0.289D-02 0.112D-01
 Coeff:     -0.931D-02-0.311D-01 0.388D-01 0.179D+00-0.167D+00-0.637D+00
 Coeff:      0.221D+00 0.140D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.25D-07 MaxDP=4.16D-05 DE=-3.56D-09 OVMax= 7.01D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.03D-07    CP:  1.00D+00  1.49D+00
 E= -2747.58968276627     Delta-E=       -0.000000002178 Rises=F Damp=F
 DIIS: error= 3.54D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58968276627     IErMin=20 ErrMin= 3.54D-07
 ErrMax= 3.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 5.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.755D-05-0.143D-04 0.744D-04-0.775D-05-0.612D-03-0.493D-03
 Coeff-Com:  0.174D-02-0.509D-03-0.456D-02 0.449D-03 0.122D-01-0.229D-02
 Coeff-Com: -0.479D-01-0.483D-01 0.151D+00 0.364D+00-0.372D+00-0.107D+01
 Coeff-Com:  0.733D+00 0.128D+01
 Coeff:     -0.755D-05-0.143D-04 0.744D-04-0.775D-05-0.612D-03-0.493D-03
 Coeff:      0.174D-02-0.509D-03-0.456D-02 0.449D-03 0.122D-01-0.229D-02
 Coeff:     -0.479D-01-0.483D-01 0.151D+00 0.364D+00-0.372D+00-0.107D+01
 Coeff:      0.733D+00 0.128D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.08D-07 MaxDP=5.77D-05 DE=-2.18D-09 OVMax= 7.37D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.52D-07    CP:  1.00D+00  1.91D+00  2.16D+00
 E= -2747.58968276743     Delta-E=       -0.000000001158 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58968276743     IErMin=20 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 2.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.490D-05-0.411D-05 0.932D-05 0.171D-03-0.179D-04-0.711D-03
 Coeff-Com: -0.228D-04 0.231D-02 0.956D-04-0.424D-02 0.341D-03 0.119D-01
 Coeff-Com:  0.202D-02-0.514D-01-0.150D-01 0.181D+00 0.923D-01-0.426D+00
 Coeff-Com: -0.166D+00 0.137D+01
 Coeff:      0.490D-05-0.411D-05 0.932D-05 0.171D-03-0.179D-04-0.711D-03
 Coeff:     -0.228D-04 0.231D-02 0.956D-04-0.424D-02 0.341D-03 0.119D-01
 Coeff:      0.202D-02-0.514D-01-0.150D-01 0.181D+00 0.923D-01-0.426D+00
 Coeff:     -0.166D+00 0.137D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.50D-07 MaxDP=2.38D-05 DE=-1.16D-09 OVMax= 2.41D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  1.00D+00  2.04D+00  2.47D+00  1.36D+00
 E= -2747.58968276753     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 5.63D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58968276753     IErMin=20 ErrMin= 5.63D-08
 ErrMax= 5.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-12 BMatP= 3.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-04 0.187D-04 0.213D-03 0.129D-03-0.711D-03-0.229D-03
 Coeff-Com:  0.150D-02 0.386D-03-0.304D-02 0.135D-03 0.101D-01 0.803D-02
 Coeff-Com: -0.359D-01-0.580D-01 0.101D+00 0.191D+00-0.218D+00-0.254D+00
 Coeff-Com:  0.318D+00 0.939D+00
 Coeff:     -0.232D-04 0.187D-04 0.213D-03 0.129D-03-0.711D-03-0.229D-03
 Coeff:      0.150D-02 0.386D-03-0.304D-02 0.135D-03 0.101D-01 0.803D-02
 Coeff:     -0.359D-01-0.580D-01 0.101D+00 0.191D+00-0.218D+00-0.254D+00
 Coeff:      0.318D+00 0.939D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.94D-08 MaxDP=1.63D-05 DE=-9.91D-11 OVMax= 6.15D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.64D-08    CP:  1.00D+00  2.05D+00  2.52D+00  1.31D+00  8.79D-01
 E= -2747.58968276754     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 5.70D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58968276754     IErMin=19 ErrMin= 5.63D-08
 ErrMax= 5.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 8.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.949D-06-0.104D-04 0.102D-04 0.238D-04 0.193D-03-0.456D-04
 Coeff-Com: -0.266D-03-0.220D-03 0.499D-03 0.142D-02 0.170D-02-0.341D-02
 Coeff-Com: -0.143D-01-0.355D-02 0.378D-01 0.236D-01-0.390D-01-0.192D+00
 Coeff-Com:  0.204D+00 0.984D+00
 Coeff:     -0.949D-06-0.104D-04 0.102D-04 0.238D-04 0.193D-03-0.456D-04
 Coeff:     -0.266D-03-0.220D-03 0.499D-03 0.142D-02 0.170D-02-0.341D-02
 Coeff:     -0.143D-01-0.355D-02 0.378D-01 0.236D-01-0.390D-01-0.192D+00
 Coeff:      0.204D+00 0.984D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.03D-08 MaxDP=6.49D-06 DE=-1.27D-11 OVMax= 2.46D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.09D-08    CP:  1.00D+00  2.06D+00  2.45D+00  1.28D+00  7.41D-01
                    CP:  1.54D+00
 E= -2747.58968276749     Delta-E=        0.000000000056 Rises=F Damp=F
 DIIS: error= 4.84D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58968276754     IErMin=20 ErrMin= 4.84D-08
 ErrMax= 4.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 3.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-04-0.193D-04 0.583D-04-0.548D-04-0.207D-03 0.159D-03
 Coeff-Com:  0.514D-03-0.461D-03-0.192D-02-0.854D-03 0.669D-02 0.137D-01
 Coeff-Com: -0.197D-01-0.542D-01 0.528D-01 0.747D-01-0.660D-01-0.361D+00
 Coeff-Com: -0.141D+00 0.150D+01
 Coeff:     -0.231D-04-0.193D-04 0.583D-04-0.548D-04-0.207D-03 0.159D-03
 Coeff:      0.514D-03-0.461D-03-0.192D-02-0.854D-03 0.669D-02 0.137D-01
 Coeff:     -0.197D-01-0.542D-01 0.528D-01 0.747D-01-0.660D-01-0.361D+00
 Coeff:     -0.141D+00 0.150D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.19D-08 MaxDP=5.52D-06 DE= 5.64D-11 OVMax= 2.42D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.07D-08    CP:  1.00D+00  2.07D+00  2.42D+00  1.23D+00  8.05D-01
                    CP:  1.65D+00  1.33D+00
 E= -2747.58968276755     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 3.80D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58968276755     IErMin=20 ErrMin= 3.80D-08
 ErrMax= 3.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 2.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-05 0.248D-04-0.258D-03-0.197D-03 0.348D-03 0.739D-03
 Coeff-Com: -0.571D-03-0.325D-02-0.269D-02 0.959D-02 0.222D-01-0.152D-01
 Coeff-Com: -0.612D-01 0.160D-01 0.684D-01 0.107D+00-0.262D+00-0.792D+00
 Coeff-Com:  0.333D+00 0.158D+01
 Coeff:     -0.370D-05 0.248D-04-0.258D-03-0.197D-03 0.348D-03 0.739D-03
 Coeff:     -0.571D-03-0.325D-02-0.269D-02 0.959D-02 0.222D-01-0.152D-01
 Coeff:     -0.612D-01 0.160D-01 0.684D-01 0.107D+00-0.262D+00-0.792D+00
 Coeff:      0.333D+00 0.158D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.18D-08 MaxDP=4.74D-06 DE=-6.91D-11 OVMax= 3.07D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.00D+00  2.07D+00  2.43D+00  1.15D+00  7.83D-01
                    CP:  1.85D+00  1.57D+00  2.09D+00
 E= -2747.58968276750     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 2.32D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58968276755     IErMin=20 ErrMin= 2.32D-08
 ErrMax= 2.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-13 BMatP= 1.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.365D-05-0.618D-04 0.142D-04 0.972D-04-0.331D-04-0.120D-03
 Coeff-Com:  0.133D-03 0.617D-03-0.912D-03-0.532D-02 0.738D-02 0.213D-01
 Coeff-Com: -0.286D-01-0.283D-01 0.721D-01 0.106D+00-0.202D+00-0.680D+00
 Coeff-Com:  0.520D+00 0.122D+01
 Coeff:      0.365D-05-0.618D-04 0.142D-04 0.972D-04-0.331D-04-0.120D-03
 Coeff:      0.133D-03 0.617D-03-0.912D-03-0.532D-02 0.738D-02 0.213D-01
 Coeff:     -0.286D-01-0.283D-01 0.721D-01 0.106D+00-0.202D+00-0.680D+00
 Coeff:      0.520D+00 0.122D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.43D-08 MaxDP=3.34D-06 DE= 5.37D-11 OVMax= 2.32D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  8.64D-09    CP:  1.00D+00  2.05D+00  2.46D+00  1.15D+00  7.42D-01
                    CP:  1.98D+00  1.87D+00  2.70D+00  1.68D+00
 E= -2747.58968276749     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 1.05D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58968276755     IErMin=20 ErrMin= 1.05D-08
 ErrMax= 1.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-13 BMatP= 6.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-03 0.113D-03-0.201D-03-0.369D-03 0.374D-03 0.148D-02
 Coeff-Com:  0.799D-03-0.475D-02-0.955D-02 0.109D-01 0.334D-01-0.238D-01
 Coeff-Com: -0.435D-01 0.441D-03 0.200D+00 0.266D+00-0.669D+00-0.402D+00
 Coeff-Com:  0.703D+00 0.937D+00
 Coeff:      0.119D-03 0.113D-03-0.201D-03-0.369D-03 0.374D-03 0.148D-02
 Coeff:      0.799D-03-0.475D-02-0.955D-02 0.109D-01 0.334D-01-0.238D-01
 Coeff:     -0.435D-01 0.441D-03 0.200D+00 0.266D+00-0.669D+00-0.402D+00
 Coeff:      0.703D+00 0.937D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.03D-08 MaxDP=4.58D-06 DE= 6.37D-12 OVMax= 1.60D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  5.59D-09    CP:  1.00D+00  2.03D+00  2.51D+00  1.15D+00  7.60D-01
                    CP:  1.96D+00  1.77D+00  3.00D+00  2.43D+00  1.51D+00
 E= -2747.58968276752     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 3.42D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58968276755     IErMin=20 ErrMin= 3.42D-09
 ErrMax= 3.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-14 BMatP= 3.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-04-0.180D-04 0.221D-04 0.104D-03 0.105D-03-0.516D-03
 Coeff-Com: -0.104D-02 0.236D-02 0.188D-02-0.519D-02 0.235D-02 0.316D-02
 Coeff-Com: -0.165D-01 0.170D-02 0.925D-01 0.510D-01-0.226D+00-0.912D-01
 Coeff-Com:  0.211D+00 0.974D+00
 Coeff:     -0.113D-04-0.180D-04 0.221D-04 0.104D-03 0.105D-03-0.516D-03
 Coeff:     -0.104D-02 0.236D-02 0.188D-02-0.519D-02 0.235D-02 0.316D-02
 Coeff:     -0.165D-01 0.170D-02 0.925D-01 0.510D-01-0.226D+00-0.912D-01
 Coeff:      0.211D+00 0.974D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.66D-09 MaxDP=1.43D-06 DE=-2.82D-11 OVMax= 3.55D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  3.02D-09    CP:  1.00D+00  2.03D+00  2.53D+00  1.14D+00  8.01D-01
                    CP:  1.93D+00  1.64D+00  3.00D+00  2.58D+00  1.52D+00
                    CP:  1.36D+00
 E= -2747.58968276755     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 1.96D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58968276755     IErMin=20 ErrMin= 1.96D-09
 ErrMax= 1.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-14 BMatP= 6.38D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-05 0.374D-04-0.768D-04-0.206D-03-0.126D-03 0.917D-03
 Coeff-Com:  0.235D-02-0.306D-02-0.944D-02 0.866D-02 0.123D-01-0.929D-02
 Coeff-Com: -0.456D-01-0.265D-01 0.158D+00 0.288D-01-0.175D+00-0.182D+00
 Coeff-Com:  0.191D+00 0.105D+01
 Coeff:      0.216D-05 0.374D-04-0.768D-04-0.206D-03-0.126D-03 0.917D-03
 Coeff:      0.235D-02-0.306D-02-0.944D-02 0.866D-02 0.123D-01-0.929D-02
 Coeff:     -0.456D-01-0.265D-01 0.158D+00 0.288D-01-0.175D+00-0.182D+00
 Coeff:      0.191D+00 0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.34D-09 MaxDP=1.16D-06 DE=-2.73D-11 OVMax= 1.62D-07

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  2.17D-09    CP:  1.00D+00  2.03D+00  2.54D+00  1.14D+00  7.95D-01
                    CP:  1.93D+00  1.56D+00  3.00D+00  2.74D+00  1.57D+00
                    CP:  1.83D+00  7.90D-01
 E= -2747.58968276760     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 7.72D-10 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58968276760     IErMin=20 ErrMin= 7.72D-10
 ErrMax= 7.72D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-15 BMatP= 1.12D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-2.51D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.44D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.54D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.71D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.92D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.486D-03-0.213D-03 0.230D-02-0.107D-02-0.231D-02 0.279D-02
 Coeff-Com:  0.522D-02-0.997D-02-0.143D-01 0.226D-01 0.141D-01-0.125D-01
 Coeff-Com: -0.108D+00-0.785D-01 0.118D+01
 Coeff:     -0.486D-03-0.213D-03 0.230D-02-0.107D-02-0.231D-02 0.279D-02
 Coeff:      0.522D-02-0.997D-02-0.143D-01 0.226D-01 0.141D-01-0.125D-01
 Coeff:     -0.108D+00-0.785D-01 0.118D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.06D-09 MaxDP=1.89D-07 DE=-4.64D-11 OVMax= 3.15D-08

 Error on total polarization charges =  0.01461
 SCF Done:  E(UBHandHLYP) =  -2747.58968277     A.U. after   33 cycles
            NFock= 33  Conv=0.11D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739181221432D+03 PE=-9.666441419765D+03 EE= 2.599997618312D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Wed Jul 28 17:38:45 2021, MaxMem=  4294967296 cpu:      4210.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.19456804D+03


 **** Warning!!: The largest beta MO coefficient is  0.19914154D+03

 Leave Link  801 at Wed Jul 28 17:38:46 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 17:38:46 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 17:38:46 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 17:42:43 2021, MaxMem=  4294967296 cpu:      3756.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.78D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.63D+00 4.81D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.12D-01 1.99D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.47D-03 7.60D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.91D-05 6.10D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.37D-07 3.96D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.11D-09 5.32D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.89D-11 5.70D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-13 4.50D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.78D-15 3.89D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.66D-16 2.80D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.85 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 17:59:03 2021, MaxMem=  4294967296 cpu:     15566.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41957-102.75054 -39.82115 -34.88977 -34.87463
 Alpha  occ. eigenvalues --  -34.85007 -19.80245 -19.79149 -19.75932 -19.74213
 Alpha  occ. eigenvalues --  -14.88037 -14.87682 -10.79718 -10.78381 -10.68839
 Alpha  occ. eigenvalues --  -10.68180 -10.61703 -10.61150  -9.82850  -7.47918
 Alpha  occ. eigenvalues --   -7.47603  -7.47592  -4.80301  -3.26166  -3.23213
 Alpha  occ. eigenvalues --   -3.18241  -1.31984  -1.30485  -1.22788  -1.21303
 Alpha  occ. eigenvalues --   -1.09026  -1.08556  -0.91049  -0.90576  -0.86893
 Alpha  occ. eigenvalues --   -0.80681  -0.79448  -0.77032  -0.75572  -0.67024
 Alpha  occ. eigenvalues --   -0.65502  -0.64607  -0.63656  -0.63018  -0.61175
 Alpha  occ. eigenvalues --   -0.60903  -0.58996  -0.58729  -0.58411  -0.57276
 Alpha  occ. eigenvalues --   -0.55778  -0.54298  -0.53775  -0.53507  -0.52101
 Alpha  occ. eigenvalues --   -0.51215  -0.50629  -0.49291  -0.48401  -0.47803
 Alpha  occ. eigenvalues --   -0.46551  -0.46352  -0.44609  -0.43507  -0.43242
 Alpha  occ. eigenvalues --   -0.42277  -0.41318  -0.39736  -0.34803  -0.34568
 Alpha  occ. eigenvalues --   -0.34445
 Alpha virt. eigenvalues --   -0.00738   0.00172   0.01332   0.01689   0.01934
 Alpha virt. eigenvalues --    0.02555   0.03474   0.03623   0.04125   0.04959
 Alpha virt. eigenvalues --    0.05520   0.05867   0.06253   0.06947   0.07239
 Alpha virt. eigenvalues --    0.07351   0.08109   0.09176   0.09504   0.09772
 Alpha virt. eigenvalues --    0.09987   0.10831   0.11012   0.11559   0.11987
 Alpha virt. eigenvalues --    0.12111   0.12667   0.13166   0.13664   0.14363
 Alpha virt. eigenvalues --    0.14526   0.14753   0.15497   0.15719   0.16122
 Alpha virt. eigenvalues --    0.16217   0.16519   0.16752   0.17194   0.17911
 Alpha virt. eigenvalues --    0.17971   0.18281   0.18607   0.19155   0.19379
 Alpha virt. eigenvalues --    0.19721   0.20536   0.20873   0.21553   0.21983
 Alpha virt. eigenvalues --    0.22503   0.23204   0.23665   0.24494   0.24824
 Alpha virt. eigenvalues --    0.25063   0.25698   0.25948   0.26111   0.26644
 Alpha virt. eigenvalues --    0.26759   0.27407   0.28152   0.28932   0.29130
 Alpha virt. eigenvalues --    0.29899   0.30174   0.31204   0.31345   0.31882
 Alpha virt. eigenvalues --    0.32248   0.33004   0.33496   0.33949   0.34648
 Alpha virt. eigenvalues --    0.35239   0.36250   0.36435   0.36519   0.37753
 Alpha virt. eigenvalues --    0.38215   0.38941   0.39848   0.40604   0.40922
 Alpha virt. eigenvalues --    0.41931   0.42521   0.43190   0.43830   0.44433
 Alpha virt. eigenvalues --    0.45041   0.45907   0.46888   0.47864   0.48104
 Alpha virt. eigenvalues --    0.48992   0.50705   0.51502   0.53107   0.54751
 Alpha virt. eigenvalues --    0.55851   0.57469   0.58968   0.59055   0.60043
 Alpha virt. eigenvalues --    0.63474   0.67367   0.71766   0.73288   0.74470
 Alpha virt. eigenvalues --    0.75935   0.76112   0.78037   0.78331   0.79822
 Alpha virt. eigenvalues --    0.80489   0.81661   0.82357   0.83429   0.85155
 Alpha virt. eigenvalues --    0.85956   0.87253   0.87704   0.88990   0.90877
 Alpha virt. eigenvalues --    0.91786   0.93885   0.97581   0.98578   1.00022
 Alpha virt. eigenvalues --    1.01358   1.02143   1.03381   1.03994   1.05103
 Alpha virt. eigenvalues --    1.06335   1.07309   1.07766   1.09284   1.09632
 Alpha virt. eigenvalues --    1.10319   1.11730   1.12661   1.13653   1.14196
 Alpha virt. eigenvalues --    1.14514   1.16350   1.17796   1.18863   1.19844
 Alpha virt. eigenvalues --    1.20107   1.22623   1.23837   1.24069   1.27208
 Alpha virt. eigenvalues --    1.28191   1.28805   1.29748   1.30957   1.32160
 Alpha virt. eigenvalues --    1.33779   1.35680   1.36584   1.38253   1.40648
 Alpha virt. eigenvalues --    1.41653   1.43055   1.43264   1.47170   1.47367
 Alpha virt. eigenvalues --    1.48391   1.51019   1.52186   1.53199   1.54501
 Alpha virt. eigenvalues --    1.58102   1.59388   1.60855   1.62078   1.64187
 Alpha virt. eigenvalues --    1.66954   1.67705   1.69475   1.70303   1.72473
 Alpha virt. eigenvalues --    1.74302   1.78404   1.82138   1.82690   1.84158
 Alpha virt. eigenvalues --    1.86062   1.87088   1.88727   1.91701   1.92814
 Alpha virt. eigenvalues --    1.93794   1.94956   1.96325   1.97973   1.99247
 Alpha virt. eigenvalues --    2.00505   2.02771   2.04867   2.05427   2.07643
 Alpha virt. eigenvalues --    2.08600   2.09689   2.12673   2.13229   2.14118
 Alpha virt. eigenvalues --    2.15809   2.16383   2.17587   2.18647   2.20686
 Alpha virt. eigenvalues --    2.24562   2.25230   2.25453   2.26365   2.27670
 Alpha virt. eigenvalues --    2.31846   2.35056   2.35412   2.37045   2.38789
 Alpha virt. eigenvalues --    2.40255   2.40876   2.43280   2.44956   2.45498
 Alpha virt. eigenvalues --    2.46471   2.47385   2.48446   2.49201   2.50983
 Alpha virt. eigenvalues --    2.51939   2.53143   2.53484   2.55309   2.56013
 Alpha virt. eigenvalues --    2.57275   2.60374   2.61562   2.63901   2.65930
 Alpha virt. eigenvalues --    2.66957   2.67964   2.68282   2.69960   2.70935
 Alpha virt. eigenvalues --    2.73389   2.75936   2.76489   2.79625   2.80536
 Alpha virt. eigenvalues --    2.82248   2.83540   2.84657   2.85529   2.86474
 Alpha virt. eigenvalues --    2.87213   2.88253   2.89440   2.92129   2.95359
 Alpha virt. eigenvalues --    2.97579   2.99010   3.01330   3.01828   3.02222
 Alpha virt. eigenvalues --    3.03222   3.04958   3.07393   3.09989   3.12701
 Alpha virt. eigenvalues --    3.17827   3.18758   3.21678   3.24487   3.35343
 Alpha virt. eigenvalues --    3.36737   3.40467   3.41528   3.49116   3.50773
 Alpha virt. eigenvalues --    3.52616   3.53961   3.60249   3.60843   3.63592
 Alpha virt. eigenvalues --    3.64662   3.66712   3.68613   3.69988   3.74438
 Alpha virt. eigenvalues --    4.02937   4.12021   4.19116   4.47728   4.53122
 Alpha virt. eigenvalues --    4.56820   4.59288   4.63976   4.66860   4.68855
 Alpha virt. eigenvalues --    4.70269   4.77800   4.87003   4.91611   4.96601
 Alpha virt. eigenvalues --    5.02049  40.79116
  Beta  occ. eigenvalues -- -325.41916-102.74984 -39.79256 -34.85048 -34.84608
  Beta  occ. eigenvalues --  -34.84135 -19.80243 -19.79150 -19.75778 -19.74202
  Beta  occ. eigenvalues --  -14.87827 -14.87479 -10.79720 -10.78378 -10.68843
  Beta  occ. eigenvalues --  -10.68185 -10.61699 -10.61150  -9.82781  -7.47685
  Beta  occ. eigenvalues --   -7.47562  -7.47552  -4.73819  -3.15946  -3.15198
  Beta  occ. eigenvalues --   -3.14551  -1.31893  -1.30477  -1.22573  -1.21284
  Beta  occ. eigenvalues --   -1.08663  -1.08218  -0.90935  -0.90482  -0.86328
  Beta  occ. eigenvalues --   -0.80619  -0.79433  -0.76857  -0.75537  -0.66745
  Beta  occ. eigenvalues --   -0.64705  -0.63904  -0.63078  -0.62273  -0.60876
  Beta  occ. eigenvalues --   -0.58802  -0.58503  -0.58008  -0.57172  -0.54383
  Beta  occ. eigenvalues --   -0.53209  -0.51555  -0.51288  -0.51074  -0.50751
  Beta  occ. eigenvalues --   -0.50135  -0.49123  -0.48485  -0.47626  -0.46425
  Beta  occ. eigenvalues --   -0.46172  -0.44433  -0.44199  -0.43263  -0.42018
  Beta  occ. eigenvalues --   -0.41724  -0.39663  -0.37428  -0.34328  -0.34210
  Beta virt. eigenvalues --   -0.03927  -0.00696   0.00198   0.01371   0.01697
  Beta virt. eigenvalues --    0.01941   0.02564   0.03483   0.03640   0.04149
  Beta virt. eigenvalues --    0.04998   0.05537   0.05888   0.06284   0.06949
  Beta virt. eigenvalues --    0.07248   0.07360   0.08164   0.09221   0.09592
  Beta virt. eigenvalues --    0.09780   0.10030   0.10841   0.11021   0.11576
  Beta virt. eigenvalues --    0.12015   0.12126   0.12689   0.13181   0.13694
  Beta virt. eigenvalues --    0.14380   0.14557   0.14787   0.15528   0.15749
  Beta virt. eigenvalues --    0.16200   0.16386   0.16583   0.16763   0.17222
  Beta virt. eigenvalues --    0.17923   0.17992   0.18297   0.18655   0.19187
  Beta virt. eigenvalues --    0.19403   0.19783   0.20560   0.20898   0.21622
  Beta virt. eigenvalues --    0.22027   0.22557   0.23265   0.23715   0.24533
  Beta virt. eigenvalues --    0.24889   0.25099   0.25765   0.25992   0.26171
  Beta virt. eigenvalues --    0.26723   0.26868   0.27469   0.28170   0.29104
  Beta virt. eigenvalues --    0.29227   0.29947   0.30233   0.31226   0.31366
  Beta virt. eigenvalues --    0.31926   0.32261   0.33024   0.33531   0.33993
  Beta virt. eigenvalues --    0.34686   0.35288   0.36278   0.36509   0.36637
  Beta virt. eigenvalues --    0.37818   0.38287   0.39034   0.39895   0.40646
  Beta virt. eigenvalues --    0.41100   0.42033   0.42565   0.43216   0.43871
  Beta virt. eigenvalues --    0.44514   0.45076   0.46059   0.46928   0.47904
  Beta virt. eigenvalues --    0.48160   0.49048   0.50794   0.51572   0.53194
  Beta virt. eigenvalues --    0.54849   0.55980   0.57590   0.59051   0.59132
  Beta virt. eigenvalues --    0.60318   0.64025   0.67533   0.72072   0.73316
  Beta virt. eigenvalues --    0.74517   0.75966   0.76243   0.78146   0.78429
  Beta virt. eigenvalues --    0.79896   0.80515   0.81705   0.82398   0.83497
  Beta virt. eigenvalues --    0.85348   0.86000   0.87270   0.87904   0.89183
  Beta virt. eigenvalues --    0.90919   0.92014   0.93931   0.97635   0.98850
  Beta virt. eigenvalues --    1.00191   1.01577   1.02318   1.03559   1.04146
  Beta virt. eigenvalues --    1.05267   1.06572   1.07393   1.07814   1.09380
  Beta virt. eigenvalues --    1.09810   1.10461   1.11836   1.12804   1.13746
  Beta virt. eigenvalues --    1.14388   1.14650   1.16695   1.17875   1.18993
  Beta virt. eigenvalues --    1.19927   1.20228   1.22724   1.23900   1.24134
  Beta virt. eigenvalues --    1.27342   1.28302   1.28843   1.29832   1.30999
  Beta virt. eigenvalues --    1.32257   1.33811   1.35745   1.36659   1.38343
  Beta virt. eigenvalues --    1.40741   1.41798   1.43184   1.43445   1.47242
  Beta virt. eigenvalues --    1.47401   1.48535   1.51086   1.52254   1.53245
  Beta virt. eigenvalues --    1.54596   1.58180   1.59495   1.60902   1.62135
  Beta virt. eigenvalues --    1.64276   1.67082   1.67917   1.69550   1.70412
  Beta virt. eigenvalues --    1.72571   1.75003   1.78502   1.82262   1.82827
  Beta virt. eigenvalues --    1.84233   1.86138   1.87148   1.88851   1.91957
  Beta virt. eigenvalues --    1.92881   1.93890   1.95071   1.96468   1.98030
  Beta virt. eigenvalues --    1.99307   2.00583   2.02871   2.05057   2.05543
  Beta virt. eigenvalues --    2.07830   2.08690   2.10070   2.12747   2.13368
  Beta virt. eigenvalues --    2.14249   2.15953   2.16487   2.17877   2.18938
  Beta virt. eigenvalues --    2.20898   2.24667   2.25312   2.25521   2.26421
  Beta virt. eigenvalues --    2.27854   2.32655   2.35242   2.35597   2.37395
  Beta virt. eigenvalues --    2.38885   2.40517   2.41051   2.43537   2.45229
  Beta virt. eigenvalues --    2.46156   2.46778   2.47581   2.48573   2.49279
  Beta virt. eigenvalues --    2.51296   2.52166   2.53390   2.53620   2.55529
  Beta virt. eigenvalues --    2.56386   2.57436   2.61013   2.62433   2.64555
  Beta virt. eigenvalues --    2.66725   2.67455   2.68280   2.68422   2.70107
  Beta virt. eigenvalues --    2.71272   2.73708   2.76194   2.76593   2.79856
  Beta virt. eigenvalues --    2.80797   2.82578   2.83756   2.84724   2.85582
  Beta virt. eigenvalues --    2.86615   2.87295   2.88517   2.91471   2.93048
  Beta virt. eigenvalues --    2.95683   2.98975   2.99415   3.01442   3.01946
  Beta virt. eigenvalues --    3.02662   3.04228   3.05364   3.07514   3.10131
  Beta virt. eigenvalues --    3.13100   3.17879   3.18955   3.21772   3.24542
  Beta virt. eigenvalues --    3.35395   3.36866   3.40478   3.41532   3.49232
  Beta virt. eigenvalues --    3.50839   3.52741   3.53999   3.60261   3.60847
  Beta virt. eigenvalues --    3.63623   3.64674   3.66735   3.68650   3.70072
  Beta virt. eigenvalues --    3.74522   4.03556   4.13624   4.20833   4.47803
  Beta virt. eigenvalues --    4.53170   4.56885   4.59429   4.64022   4.66951
  Beta virt. eigenvalues --    4.68886   4.70339   4.77893   4.87064   4.91636
  Beta virt. eigenvalues --    4.96729   5.02122  40.81035
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.841789  -0.874844   0.317525   0.451664   0.467502   0.257658
     2  C   -0.874844   7.712798   0.102623  -0.096075  -0.125643  -0.756697
     3  H    0.317525   0.102623   0.560844  -0.051208  -0.043464  -0.075059
     4  H    0.451664  -0.096075  -0.051208   0.520725  -0.014448   0.015813
     5  H    0.467502  -0.125643  -0.043464  -0.014448   0.520687   0.016595
     6  C    0.257658  -0.756697  -0.075059   0.015813   0.016595   5.467953
     7  N    0.298727  -0.586697  -0.039633   0.005132   0.020503   0.155173
     8  H   -0.138114   0.672871   0.029214  -0.023185  -0.015697  -0.171555
     9  H   -0.005477  -0.027928   0.000416   0.000803  -0.001435   0.005551
    10  H    0.022350  -0.085343  -0.006338   0.003703   0.002228   0.021094
    11  O    0.012066  -0.084132  -0.003715   0.001309   0.009523   0.269716
    12  H   -0.004281   0.026762  -0.000390   0.003222   0.000358  -0.032063
    13  O   -0.026797  -0.106796   0.005050  -0.000058  -0.000273   0.479862
    14  H   -0.000672   0.002431   0.000062   0.000085  -0.000083  -0.002753
    15  O    0.015543  -0.016448  -0.009282   0.001590   0.001381   0.012389
    16  H    0.000163  -0.001623   0.000705   0.000076  -0.000166  -0.001884
    17  C    0.010746  -0.024303  -0.017458   0.002400  -0.001085  -0.011584
    18  C    0.018412  -0.013767  -0.014654   0.002353   0.002613   0.021096
    19  C   -0.004855   0.014424  -0.001220  -0.000579   0.000652  -0.008182
    20  O   -0.002664   0.005517  -0.002254   0.000129  -0.000166  -0.000406
    21  H    0.000201  -0.000636  -0.000103  -0.000015   0.000021   0.000160
    22  H    0.002104  -0.003159  -0.000179   0.000010   0.000147   0.001679
    23  H    0.000631  -0.003190   0.000171  -0.000038   0.000016   0.003026
    24  N    0.000806   0.012697   0.000629  -0.000550   0.000583   0.017431
    25  H   -0.002551   0.009297   0.000300  -0.000021   0.000120   0.004833
    26  H   -0.000205   0.000503  -0.000365  -0.000021   0.000008   0.000296
    27  Cu  -0.166709   0.366941   0.055717  -0.008618  -0.003363  -0.296006
    28  Cl   0.000718  -0.020204  -0.001350  -0.000839   0.000660   0.022571
               7          8          9         10         11         12
     1  C    0.298727  -0.138114  -0.005477   0.022350   0.012066  -0.004281
     2  C   -0.586697   0.672871  -0.027928  -0.085343  -0.084132   0.026762
     3  H   -0.039633   0.029214   0.000416  -0.006338  -0.003715  -0.000390
     4  H    0.005132  -0.023185   0.000803   0.003703   0.001309   0.003222
     5  H    0.020503  -0.015697  -0.001435   0.002228   0.009523   0.000358
     6  C    0.155173  -0.171555   0.005551   0.021094   0.269716  -0.032063
     7  N    7.289946  -0.156451   0.322910   0.367312   0.009593   0.005331
     8  H   -0.156451   0.567707  -0.003090  -0.002467   0.004058  -0.012344
     9  H    0.322910  -0.003090   0.318667  -0.019927  -0.001499   0.001208
    10  H    0.367312  -0.002467  -0.019927   0.343231  -0.000229  -0.000425
    11  O    0.009593   0.004058  -0.001499  -0.000229   8.078385   0.221001
    12  H    0.005331  -0.012344   0.001208  -0.000425   0.221001   0.352746
    13  O    0.019053   0.000139   0.001709   0.003333  -0.076250   0.009847
    14  H    0.001853   0.000118   0.000273   0.000154   0.000007  -0.000001
    15  O   -0.001529  -0.002493   0.002584  -0.005964   0.000282   0.000527
    16  H    0.000960  -0.000093   0.000132   0.000131  -0.000168   0.000050
    17  C    0.037193  -0.000344   0.003849   0.001411   0.000144  -0.000211
    18  C   -0.011393  -0.002779  -0.002897   0.005978   0.003902   0.000743
    19  C   -0.011626   0.000795  -0.001492   0.000029   0.000161  -0.000212
    20  O   -0.003242   0.000156  -0.000019  -0.000080  -0.000036   0.000013
    21  H    0.000504   0.000012  -0.000025   0.000068   0.000048  -0.000012
    22  H    0.000553  -0.000088   0.000004   0.000105   0.000061   0.000027
    23  H    0.000316  -0.000130  -0.000430   0.000354   0.000082  -0.000030
    24  N    0.003022   0.000896  -0.003310   0.000680   0.000504   0.000152
    25  H   -0.001934   0.000137   0.000479  -0.000447  -0.001258   0.000284
    26  H   -0.000534   0.000022  -0.000052  -0.000038  -0.000014  -0.000006
    27  Cu  -0.253192   0.052468  -0.020897  -0.020908  -0.017601  -0.008551
    28  Cl  -0.012365  -0.001873   0.005516  -0.000702  -0.001101   0.000159
              13         14         15         16         17         18
     1  C   -0.026797  -0.000672   0.015543   0.000163   0.010746   0.018412
     2  C   -0.106796   0.002431  -0.016448  -0.001623  -0.024303  -0.013767
     3  H    0.005050   0.000062  -0.009282   0.000705  -0.017458  -0.014654
     4  H   -0.000058   0.000085   0.001590   0.000076   0.002400   0.002353
     5  H   -0.000273  -0.000083   0.001381  -0.000166  -0.001085   0.002613
     6  C    0.479862  -0.002753   0.012389  -0.001884  -0.011584   0.021096
     7  N    0.019053   0.001853  -0.001529   0.000960   0.037193  -0.011393
     8  H    0.000139   0.000118  -0.002493  -0.000093  -0.000344  -0.002779
     9  H    0.001709   0.000273   0.002584   0.000132   0.003849  -0.002897
    10  H    0.003333   0.000154  -0.005964   0.000131   0.001411   0.005978
    11  O   -0.076250   0.000007   0.000282  -0.000168   0.000144   0.003902
    12  H    0.009847  -0.000001   0.000527   0.000050  -0.000211   0.000743
    13  O    8.010112   0.000540  -0.021780  -0.000346   0.017851  -0.017000
    14  H    0.000540   0.482431   0.001038   0.007867   0.403513  -0.049553
    15  O   -0.021780   0.001038   8.045298   0.000059  -0.157818   0.372972
    16  H   -0.000346   0.007867   0.000059   0.518856  -0.036361   0.014329
    17  C    0.017851   0.403513  -0.157818  -0.036361   6.487463  -0.636358
    18  C   -0.017000  -0.049553   0.372972   0.014329  -0.636358   5.775664
    19  C    0.005645  -0.040180  -0.003352   0.359064   0.029633  -0.029694
    20  O    0.000494   0.002283  -0.069501  -0.003565  -0.052113   0.335458
    21  H    0.000744  -0.009383  -0.000833  -0.036286  -0.069254  -0.031617
    22  H    0.000139  -0.006723   0.007841  -0.003201   0.020211  -0.043011
    23  H    0.000186  -0.001277  -0.000075   0.005127  -0.051090   0.019435
    24  N   -0.008850  -0.043895   0.011826  -0.001954  -0.042309   0.152833
    25  H   -0.001294   0.005806   0.007570   0.000876  -0.091485   0.041131
    26  H   -0.000168  -0.009256  -0.000003  -0.033322  -0.059452   0.017649
    27  Cu   0.137741   0.022392   0.206673   0.014247   0.322140  -0.627160
    28  Cl  -0.023043  -0.004028   0.000645  -0.000695  -0.003221  -0.018196
              19         20         21         22         23         24
     1  C   -0.004855  -0.002664   0.000201   0.002104   0.000631   0.000806
     2  C    0.014424   0.005517  -0.000636  -0.003159  -0.003190   0.012697
     3  H   -0.001220  -0.002254  -0.000103  -0.000179   0.000171   0.000629
     4  H   -0.000579   0.000129  -0.000015   0.000010  -0.000038  -0.000550
     5  H    0.000652  -0.000166   0.000021   0.000147   0.000016   0.000583
     6  C   -0.008182  -0.000406   0.000160   0.001679   0.003026   0.017431
     7  N   -0.011626  -0.003242   0.000504   0.000553   0.000316   0.003022
     8  H    0.000795   0.000156   0.000012  -0.000088  -0.000130   0.000896
     9  H   -0.001492  -0.000019  -0.000025   0.000004  -0.000430  -0.003310
    10  H    0.000029  -0.000080   0.000068   0.000105   0.000354   0.000680
    11  O    0.000161  -0.000036   0.000048   0.000061   0.000082   0.000504
    12  H   -0.000212   0.000013  -0.000012   0.000027  -0.000030   0.000152
    13  O    0.005645   0.000494   0.000744   0.000139   0.000186  -0.008850
    14  H   -0.040180   0.002283  -0.009383  -0.006723  -0.001277  -0.043895
    15  O   -0.003352  -0.069501  -0.000833   0.007841  -0.000075   0.011826
    16  H    0.359064  -0.003565  -0.036286  -0.003201   0.005127  -0.001954
    17  C    0.029633  -0.052113  -0.069254   0.020211  -0.051090  -0.042309
    18  C   -0.029694   0.335458  -0.031617  -0.043011   0.019435   0.152833
    19  C    5.447487  -0.012208   0.469714   0.003528  -0.019086  -0.029969
    20  O   -0.012208   7.988863   0.000863   0.218055  -0.000345   0.005486
    21  H    0.469714   0.000863   0.507909   0.004576  -0.003059  -0.011146
    22  H    0.003528   0.218055   0.004576   0.354398  -0.000509   0.003375
    23  H   -0.019086  -0.000345  -0.003059  -0.000509   0.320421   0.339416
    24  N   -0.029969   0.005486  -0.011146   0.003375   0.339416   7.025275
    25  H    0.012882   0.000274  -0.005308   0.000115  -0.019615   0.370098
    26  H    0.410220   0.005146  -0.023737   0.002219  -0.001209   0.014020
    27  Cu  -0.072129  -0.035330   0.006197  -0.007361  -0.002582  -0.242218
    28  Cl   0.002959  -0.000470   0.000866   0.000002   0.005596   0.000821
              25         26         27         28
     1  C   -0.002551  -0.000205  -0.166709   0.000718
     2  C    0.009297   0.000503   0.366941  -0.020204
     3  H    0.000300  -0.000365   0.055717  -0.001350
     4  H   -0.000021  -0.000021  -0.008618  -0.000839
     5  H    0.000120   0.000008  -0.003363   0.000660
     6  C    0.004833   0.000296  -0.296006   0.022571
     7  N   -0.001934  -0.000534  -0.253192  -0.012365
     8  H    0.000137   0.000022   0.052468  -0.001873
     9  H    0.000479  -0.000052  -0.020897   0.005516
    10  H   -0.000447  -0.000038  -0.020908  -0.000702
    11  O   -0.001258  -0.000014  -0.017601  -0.001101
    12  H    0.000284  -0.000006  -0.008551   0.000159
    13  O   -0.001294  -0.000168   0.137741  -0.023043
    14  H    0.005806  -0.009256   0.022392  -0.004028
    15  O    0.007570  -0.000003   0.206673   0.000645
    16  H    0.000876  -0.033322   0.014247  -0.000695
    17  C   -0.091485  -0.059452   0.322140  -0.003221
    18  C    0.041131   0.017649  -0.627160  -0.018196
    19  C    0.012882   0.410220  -0.072129   0.002959
    20  O    0.000274   0.005146  -0.035330  -0.000470
    21  H   -0.005308  -0.023737   0.006197   0.000866
    22  H    0.000115   0.002219  -0.007361   0.000002
    23  H   -0.019615  -0.001209  -0.002582   0.005596
    24  N    0.370098   0.014020  -0.242218   0.000821
    25  H    0.335535   0.000391  -0.064231  -0.009737
    26  H    0.000391   0.544739  -0.008576   0.000153
    27  Cu  -0.064231  -0.008576  29.515428   0.101127
    28  Cl  -0.009737   0.000153   0.101127  17.473313
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.003605  -0.005022  -0.000798   0.000382   0.000801  -0.002416
     2  C   -0.005022  -0.010931   0.000364  -0.001046  -0.000590   0.028709
     3  H   -0.000798   0.000364   0.000187  -0.000073  -0.000074   0.001307
     4  H    0.000382  -0.001046  -0.000073  -0.000307   0.000182  -0.000035
     5  H    0.000801  -0.000590  -0.000074   0.000182  -0.000076  -0.000375
     6  C   -0.002416   0.028709   0.001307  -0.000035  -0.000375  -0.031773
     7  N   -0.003482   0.002229   0.001302   0.000010   0.000041  -0.003956
     8  H   -0.001216   0.000738   0.000005   0.000020  -0.000124   0.003819
     9  H   -0.000137   0.000369  -0.000048  -0.000051   0.000022  -0.000181
    10  H    0.001499  -0.002012  -0.000226   0.000361  -0.000023  -0.000688
    11  O    0.000750  -0.001387  -0.000110   0.000058   0.000036   0.000529
    12  H   -0.000693   0.001290   0.000095  -0.000058  -0.000042  -0.000281
    13  O    0.003119  -0.009639  -0.000752   0.000203   0.000034   0.006823
    14  H    0.000008  -0.000205  -0.000021   0.000002  -0.000001   0.000267
    15  O    0.005557  -0.013182  -0.001470   0.000067   0.000093   0.003077
    16  H   -0.000012  -0.000239  -0.000006  -0.000002  -0.000001   0.000384
    17  C   -0.001688  -0.003579   0.000041  -0.000149  -0.000006   0.008909
    18  C    0.000974   0.004663   0.000200   0.000197   0.000000  -0.009173
    19  C    0.000520  -0.000592  -0.000118   0.000030  -0.000006  -0.000367
    20  O    0.000474  -0.000818  -0.000247   0.000001   0.000012   0.000260
    21  H   -0.000005  -0.000076  -0.000001   0.000000  -0.000001   0.000120
    22  H   -0.000065  -0.000013   0.000032  -0.000006  -0.000003   0.000124
    23  H    0.000050  -0.000110  -0.000015   0.000006  -0.000001   0.000028
    24  N   -0.000714   0.004114   0.000349  -0.000002  -0.000019  -0.002192
    25  H    0.000111  -0.000074  -0.000024  -0.000005  -0.000002  -0.000415
    26  H    0.000023   0.000125   0.000002   0.000002   0.000002  -0.000236
    27  Cu  -0.003407   0.005915   0.000656   0.000090   0.000047   0.001786
    28  Cl   0.001550  -0.004686  -0.000265   0.000038   0.000020  -0.000943
               7          8          9         10         11         12
     1  C   -0.003482  -0.001216  -0.000137   0.001499   0.000750  -0.000693
     2  C    0.002229   0.000738   0.000369  -0.002012  -0.001387   0.001290
     3  H    0.001302   0.000005  -0.000048  -0.000226  -0.000110   0.000095
     4  H    0.000010   0.000020  -0.000051   0.000361   0.000058  -0.000058
     5  H    0.000041  -0.000124   0.000022  -0.000023   0.000036  -0.000042
     6  C   -0.003956   0.003819  -0.000181  -0.000688   0.000529  -0.000281
     7  N    0.152442  -0.001403  -0.003448  -0.003755   0.000404  -0.000104
     8  H   -0.001403   0.002042   0.000031  -0.000273  -0.000202   0.000272
     9  H   -0.003448   0.000031  -0.002782   0.000585   0.000080  -0.000013
    10  H   -0.003755  -0.000273   0.000585  -0.002161   0.000006  -0.000001
    11  O    0.000404  -0.000202   0.000080   0.000006  -0.000261  -0.000246
    12  H   -0.000104   0.000272  -0.000013  -0.000001  -0.000246   0.000290
    13  O   -0.007856  -0.000844   0.000217   0.000129   0.000562  -0.000024
    14  H    0.000120  -0.000013  -0.000008  -0.000009   0.000000   0.000002
    15  O   -0.018272  -0.000252  -0.000198   0.001720   0.000142  -0.000049
    16  H    0.000081  -0.000008  -0.000004   0.000001  -0.000009   0.000004
    17  C    0.002727  -0.000236  -0.000270   0.000305  -0.000109   0.000068
    18  C   -0.002648   0.000185   0.000400  -0.000388   0.000129  -0.000068
    19  C   -0.000700   0.000015   0.000036   0.000061  -0.000001  -0.000015
    20  O   -0.000129  -0.000006  -0.000018   0.000078   0.000000  -0.000001
    21  H    0.000017  -0.000002   0.000000   0.000000   0.000000   0.000001
    22  H    0.000065  -0.000004  -0.000003  -0.000002   0.000000   0.000001
    23  H   -0.000343  -0.000003   0.000011   0.000010  -0.000001  -0.000001
    24  N    0.008450   0.000069   0.000096  -0.000547  -0.000009   0.000002
    25  H   -0.000281  -0.000010  -0.000056   0.000059   0.000061  -0.000002
    26  H   -0.000080   0.000005   0.000005   0.000001   0.000001  -0.000002
    27  Cu  -0.025603  -0.000608   0.002291   0.001764  -0.000705  -0.000149
    28  Cl  -0.015817  -0.000028   0.000086   0.000537   0.000112  -0.000008
              13         14         15         16         17         18
     1  C    0.003119   0.000008   0.005557  -0.000012  -0.001688   0.000974
     2  C   -0.009639  -0.000205  -0.013182  -0.000239  -0.003579   0.004663
     3  H   -0.000752  -0.000021  -0.001470  -0.000006   0.000041   0.000200
     4  H    0.000203   0.000002   0.000067  -0.000002  -0.000149   0.000197
     5  H    0.000034  -0.000001   0.000093  -0.000001  -0.000006   0.000000
     6  C    0.006823   0.000267   0.003077   0.000384   0.008909  -0.009173
     7  N   -0.007856   0.000120  -0.018272   0.000081   0.002727  -0.002648
     8  H   -0.000844  -0.000013  -0.000252  -0.000008  -0.000236   0.000185
     9  H    0.000217  -0.000008  -0.000198  -0.000004  -0.000270   0.000400
    10  H    0.000129  -0.000009   0.001720   0.000001   0.000305  -0.000388
    11  O    0.000562   0.000000   0.000142  -0.000009  -0.000109   0.000129
    12  H   -0.000024   0.000002  -0.000049   0.000004   0.000068  -0.000068
    13  O    0.006691  -0.000107   0.005122  -0.000160  -0.003828   0.003482
    14  H   -0.000107  -0.000552  -0.000541  -0.000154  -0.002729   0.004018
    15  O    0.005122  -0.000541   0.074190  -0.000227  -0.014435   0.008379
    16  H   -0.000160  -0.000154  -0.000227  -0.000359  -0.001914   0.002531
    17  C   -0.003828  -0.002729  -0.014435  -0.001914  -0.044682   0.063964
    18  C    0.003482   0.004018   0.008379   0.002531   0.063964  -0.070582
    19  C    0.000568  -0.000530   0.004163  -0.000275  -0.006405   0.001282
    20  O    0.000040  -0.000299   0.000539  -0.000112  -0.005296   0.001499
    21  H   -0.000033  -0.000140  -0.000070  -0.000138  -0.000645   0.001825
    22  H   -0.000026  -0.000154  -0.000373  -0.000098  -0.001016   0.003405
    23  H    0.000113   0.000026   0.000582  -0.000028  -0.000058   0.000120
    24  N   -0.003263   0.000726  -0.017221   0.000527   0.009957  -0.017973
    25  H    0.000611   0.000035  -0.000468   0.000129   0.001123  -0.001447
    26  H    0.000077   0.000410   0.000458   0.000408   0.002182  -0.005754
    27  Cu  -0.005415  -0.000147  -0.021554  -0.000307  -0.008022   0.010668
    28  Cl   0.003116  -0.000098   0.005314  -0.000017  -0.000779  -0.000133
              19         20         21         22         23         24
     1  C    0.000520   0.000474  -0.000005  -0.000065   0.000050  -0.000714
     2  C   -0.000592  -0.000818  -0.000076  -0.000013  -0.000110   0.004114
     3  H   -0.000118  -0.000247  -0.000001   0.000032  -0.000015   0.000349
     4  H    0.000030   0.000001   0.000000  -0.000006   0.000006  -0.000002
     5  H   -0.000006   0.000012  -0.000001  -0.000003  -0.000001  -0.000019
     6  C   -0.000367   0.000260   0.000120   0.000124   0.000028  -0.002192
     7  N   -0.000700  -0.000129   0.000017   0.000065  -0.000343   0.008450
     8  H    0.000015  -0.000006  -0.000002  -0.000004  -0.000003   0.000069
     9  H    0.000036  -0.000018   0.000000  -0.000003   0.000011   0.000096
    10  H    0.000061   0.000078   0.000000  -0.000002   0.000010  -0.000547
    11  O   -0.000001   0.000000   0.000000   0.000000  -0.000001  -0.000009
    12  H   -0.000015  -0.000001   0.000001   0.000001  -0.000001   0.000002
    13  O    0.000568   0.000040  -0.000033  -0.000026   0.000113  -0.003263
    14  H   -0.000530  -0.000299  -0.000140  -0.000154   0.000026   0.000726
    15  O    0.004163   0.000539  -0.000070  -0.000373   0.000582  -0.017221
    16  H   -0.000275  -0.000112  -0.000138  -0.000098  -0.000028   0.000527
    17  C   -0.006405  -0.005296  -0.000645  -0.001016  -0.000058   0.009957
    18  C    0.001282   0.001499   0.001825   0.003405   0.000120  -0.017973
    19  C    0.001909   0.001944  -0.000476  -0.001215   0.000061  -0.000436
    20  O    0.001944   0.002655  -0.000035  -0.001110   0.000060   0.000479
    21  H   -0.000476  -0.000035  -0.000029  -0.000031  -0.000028  -0.000056
    22  H   -0.001215  -0.001110  -0.000031   0.001014  -0.000027   0.000216
    23  H    0.000061   0.000060  -0.000028  -0.000027  -0.002588  -0.002730
    24  N   -0.000436   0.000479  -0.000056   0.000216  -0.002730   0.134783
    25  H    0.000674  -0.000054   0.000166   0.000004   0.000367  -0.002985
    26  H    0.002107   0.000504   0.000204  -0.000025   0.000058  -0.000324
    27  Cu  -0.000869  -0.001087  -0.000412   0.000120   0.000461  -0.024697
    28  Cl   0.001121   0.000083  -0.000010   0.000005   0.000609  -0.010744
              25         26         27         28
     1  C    0.000111   0.000023  -0.003407   0.001550
     2  C   -0.000074   0.000125   0.005915  -0.004686
     3  H   -0.000024   0.000002   0.000656  -0.000265
     4  H   -0.000005   0.000002   0.000090   0.000038
     5  H   -0.000002   0.000002   0.000047   0.000020
     6  C   -0.000415  -0.000236   0.001786  -0.000943
     7  N   -0.000281  -0.000080  -0.025603  -0.015817
     8  H   -0.000010   0.000005  -0.000608  -0.000028
     9  H   -0.000056   0.000005   0.002291   0.000086
    10  H    0.000059   0.000001   0.001764   0.000537
    11  O    0.000061   0.000001  -0.000705   0.000112
    12  H   -0.000002  -0.000002  -0.000149  -0.000008
    13  O    0.000611   0.000077  -0.005415   0.003116
    14  H    0.000035   0.000410  -0.000147  -0.000098
    15  O   -0.000468   0.000458  -0.021554   0.005314
    16  H    0.000129   0.000408  -0.000307  -0.000017
    17  C    0.001123   0.002182  -0.008022  -0.000779
    18  C   -0.001447  -0.005754   0.010668  -0.000133
    19  C    0.000674   0.002107  -0.000869   0.001121
    20  O   -0.000054   0.000504  -0.001087   0.000083
    21  H    0.000166   0.000204  -0.000412  -0.000010
    22  H    0.000004  -0.000025   0.000120   0.000005
    23  H    0.000367   0.000058   0.000461   0.000609
    24  N   -0.002985  -0.000324  -0.024697  -0.010744
    25  H   -0.003243  -0.000068   0.003188  -0.000265
    26  H   -0.000068   0.000175   0.000377   0.000041
    27  Cu   0.003188   0.000377   0.821316   0.006053
    28  Cl  -0.000265   0.000041   0.006053   0.093614
 Mulliken charges and spin densities:
               1          2
     1  C   -0.491439  -0.000232
     2  C   -0.099379  -0.005684
     3  H    0.193415   0.000289
     4  H    0.186641  -0.000084
     5  H    0.162226  -0.000054
     6  C    0.583291   0.003111
     7  N   -0.459485   0.080010
     8  H    0.202110   0.001969
     9  H    0.424374  -0.002989
    10  H    0.370706  -0.002971
    11  O   -0.424840  -0.000171
    12  H    0.436096   0.000266
    13  O   -0.409789  -0.001041
    14  H    0.236949  -0.000095
    15  O   -0.399137   0.021090
    16  H    0.197024  -0.000006
    17  C   -0.082107  -0.006569
    18  C    0.713514  -0.000244
    19  C   -0.522409   0.002484
    20  O   -0.380341  -0.000585
    21  H    0.199528   0.000144
    22  H    0.445083   0.000815
    23  H    0.407888  -0.003370
    24  N   -0.576350   0.075854
    25  H    0.407754  -0.002870
    26  H    0.141592   0.000677
    27  Cu   0.054362   0.761750
    28  Cl  -0.517280   0.078507
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.050843  -0.000082
     2  C    0.102731  -0.003716
     6  C    0.583291   0.003111
     7  N    0.335595   0.074050
    11  O    0.011256   0.000095
    13  O   -0.409789  -0.001041
    15  O   -0.399137   0.021090
    17  C    0.154843  -0.006664
    18  C    0.713514  -0.000244
    19  C    0.015736   0.003300
    20  O    0.064742   0.000230
    24  N    0.239292   0.069614
    27  Cu   0.054362   0.761750
    28  Cl  -0.517280   0.078507
 APT charges:
               1
     1  C    0.026903
     2  C    0.268340
     3  H    0.044922
     4  H    0.013296
     5  H    0.020573
     6  C    1.564573
     7  N   -0.693396
     8  H   -0.014919
     9  H    0.262806
    10  H    0.248123
    11  O   -0.969765
    12  H    0.437639
    13  O   -1.160604
    14  H    0.032902
    15  O   -1.220576
    16  H    0.016454
    17  C    0.263256
    18  C    1.610627
    19  C    0.021420
    20  O   -0.978594
    21  H    0.026674
    22  H    0.454028
    23  H    0.265449
    24  N   -0.682817
    25  H    0.254338
    26  H    0.004171
    27  Cu   1.808427
    28  Cl  -0.924249
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.105693
     2  C    0.253421
     6  C    1.564573
     7  N   -0.182466
    11  O   -0.532126
    13  O   -1.160604
    15  O   -1.220576
    17  C    0.296157
    18  C    1.610627
    19  C    0.068719
    20  O   -0.524566
    24  N   -0.163030
    27  Cu   1.808427
    28  Cl  -0.924249
 Electronic spatial extent (au):  <R**2>=           3766.7600
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.2397    Y=             -8.4720    Z=             -1.4784  Tot=              9.1900
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -21.1393   YY=           -108.9538   ZZ=            -92.7149
   XY=              8.7719   XZ=             10.7898   YZ=              1.2344
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             53.1301   YY=            -34.6845   ZZ=            -18.4456
   XY=              8.7719   XZ=             10.7898   YZ=              1.2344
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             25.5712  YYY=            -81.0988  ZZZ=            -22.3933  XYY=             10.1556
  XXY=            -67.3321  XXZ=              0.8628  XZZ=              5.3440  YZZ=              8.6654
  YYZ=              9.1073  XYZ=              6.4829
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1552.2092 YYYY=          -1739.8136 ZZZZ=           -654.6398 XXXY=              3.9202
 XXXZ=            -68.8140 YYYX=             63.0492 YYYZ=             10.9154 ZZZX=             53.1345
 ZZZY=              9.6217 XXYY=           -497.0563 XXZZ=           -476.2574 YYZZ=           -374.1347
 XXYZ=            -12.6000 YYXZ=             -5.3602 ZZXY=              9.4413
 N-N= 1.579672897253D+03 E-N=-9.666441419820D+03  KE= 2.739181221432D+03
  Exact polarizability: 167.698  -0.054 159.718   6.234   3.281 137.134
 Approx polarizability: 145.350   0.855 137.422   3.598   2.278 124.473
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00001       0.01173       0.00419       0.00391
     2  C(13)             -0.00164      -1.83984      -0.65650      -0.61370
     3  H(1)              -0.00003      -0.12278      -0.04381      -0.04095
     4  H(1)              -0.00001      -0.02530      -0.00903      -0.00844
     5  H(1)               0.00002       0.08650       0.03087       0.02885
     6  C(13)              0.00048       0.53509       0.19093       0.17849
     7  N(14)              0.06988      22.57779       8.05632       7.53114
     8  H(1)               0.00098       4.37597       1.56145       1.45967
     9  H(1)              -0.00152      -6.80395      -2.42782      -2.26955
    10  H(1)              -0.00117      -5.21788      -1.86187      -1.74050
    11  O(17)              0.00008      -0.05113      -0.01824      -0.01705
    12  H(1)               0.00005       0.22554       0.08048       0.07523
    13  O(17)              0.00344      -2.08310      -0.74330      -0.69485
    14  H(1)               0.00000      -0.00014      -0.00005      -0.00005
    15  O(17)              0.05628     -34.11753     -12.17398     -11.38038
    16  H(1)              -0.00004      -0.15901      -0.05674      -0.05304
    17  C(13)             -0.00208      -2.33286      -0.83242      -0.77816
    18  C(13)             -0.00212      -2.37878      -0.84881      -0.79348
    19  C(13)              0.00109       1.23002       0.43890       0.41029
    20  O(17)              0.00382      -2.31720      -0.82684      -0.77294
    21  H(1)               0.00015       0.65651       0.23426       0.21899
    22  H(1)               0.00041       1.82582       0.65150       0.60903
    23  H(1)              -0.00157      -7.01356      -2.50261      -2.33947
    24  N(14)              0.07061      22.81321       8.14032       7.60967
    25  H(1)              -0.00132      -5.88509      -2.09995      -1.96305
    26  H(1)               0.00042       1.85546       0.66207       0.61891
    27  Cu(63)             0.01509      17.90320       6.38831       5.97186
    28  Cl(35)             0.04917      21.55882       7.69272       7.19125
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.000170      0.002819     -0.002649
     2   Atom        0.005473     -0.000549     -0.004924
     3   Atom       -0.001983      0.005256     -0.003273
     4   Atom       -0.000077      0.001045     -0.000968
     5   Atom        0.000072      0.001473     -0.001545
     6   Atom        0.001489     -0.002795      0.001307
     7   Atom        0.099345     -0.066459     -0.032886
     8   Atom        0.004337     -0.001607     -0.002730
     9   Atom        0.013722     -0.003111     -0.010611
    10   Atom       -0.000255     -0.011109      0.011364
    11   Atom        0.000629     -0.000208     -0.000421
    12   Atom        0.000878     -0.000284     -0.000594
    13   Atom       -0.001364     -0.006280      0.007643
    14   Atom        0.006430     -0.003409     -0.003021
    15   Atom       -0.033548      0.065337     -0.031789
    16   Atom        0.000408     -0.000193     -0.000215
    17   Atom        0.007017     -0.000957     -0.006061
    18   Atom        0.007905     -0.000264     -0.007641
    19   Atom        0.001682      0.000086     -0.001768
    20   Atom        0.004369      0.000502     -0.004871
    21   Atom        0.001887     -0.001519     -0.000368
    22   Atom        0.001157      0.000222     -0.001379
    23   Atom        0.007252      0.002998     -0.010250
    24   Atom        0.088486     -0.077561     -0.010925
    25   Atom       -0.000769     -0.013935      0.014705
    26   Atom        0.001471     -0.000497     -0.000974
    27   Atom        1.793009      0.383263     -2.176273
    28   Atom       -0.213403      0.436364     -0.222961
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.003447      0.000990      0.001047
     2   Atom        0.008660     -0.001503     -0.001774
     3   Atom        0.003074      0.000804      0.001968
     4   Atom        0.002213      0.001388      0.001778
     5   Atom        0.002048      0.000101      0.000110
     6   Atom        0.006372     -0.003993     -0.003208
     7   Atom        0.037980      0.087988      0.020192
     8   Atom        0.002609      0.000003     -0.000360
     9   Atom       -0.009103      0.009893     -0.001043
    10   Atom        0.003759      0.009401      0.007529
    11   Atom        0.001971     -0.001863     -0.001378
    12   Atom        0.001487     -0.001147     -0.000844
    13   Atom        0.011801     -0.018206     -0.015356
    14   Atom       -0.001095     -0.001340      0.000346
    15   Atom       -0.081489     -0.048210      0.070623
    16   Atom       -0.001973      0.002105     -0.001912
    17   Atom       -0.006512      0.001329      0.002034
    18   Atom       -0.006792      0.004236      0.007725
    19   Atom       -0.003226      0.002770     -0.001884
    20   Atom       -0.006382      0.000705      0.002847
    21   Atom       -0.000760      0.002349     -0.000313
    22   Atom       -0.002002     -0.000400      0.000506
    23   Atom        0.012892      0.008576      0.002709
    24   Atom        0.008595      0.107171      0.004651
    25   Atom        0.000664      0.010080     -0.001706
    26   Atom       -0.001530      0.000680     -0.000346
    27   Atom       -0.114554      2.689119      1.263486
    28   Atom       -0.091003      0.004142     -0.034729
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0030    -0.404    -0.144    -0.135 -0.4188  0.0853  0.9041
     1 C(13)  Bbb    -0.0023    -0.312    -0.111    -0.104  0.7263 -0.5661  0.3899
              Bcc     0.0053     0.716     0.255     0.239  0.5451  0.8199  0.1751
 
              Baa    -0.0069    -0.926    -0.330    -0.309 -0.5170  0.7941  0.3195
     2 C(13)  Bbb    -0.0050    -0.675    -0.241    -0.225  0.2899 -0.1888  0.9382
              Bcc     0.0119     1.601     0.571     0.534  0.8054  0.5777 -0.1326
 
              Baa    -0.0037    -1.990    -0.710    -0.664 -0.1825 -0.1504  0.9716
     3 H(1)   Bbb    -0.0031    -1.656    -0.591    -0.552  0.9229 -0.3669  0.1166
              Bcc     0.0068     3.645     1.301     1.216  0.3389  0.9180  0.2058
 
              Baa    -0.0020    -1.083    -0.386    -0.361 -0.2728 -0.3269  0.9048
     4 H(1)   Bbb    -0.0018    -0.960    -0.342    -0.320  0.7851 -0.6192  0.0130
              Bcc     0.0038     2.042     0.729     0.681  0.5560  0.7140  0.4256
 
              Baa    -0.0016    -0.828    -0.296    -0.276 -0.1096  0.0381  0.9932
     5 H(1)   Bbb    -0.0014    -0.741    -0.265    -0.247  0.8063 -0.5810  0.1112
              Bcc     0.0029     1.570     0.560     0.524  0.5813  0.8130  0.0330
 
              Baa    -0.0074    -0.991    -0.354    -0.331 -0.5706  0.8202  0.0406
     6 C(13)  Bbb    -0.0019    -0.261    -0.093    -0.087  0.4613  0.2792  0.8422
              Bcc     0.0093     1.252     0.447     0.418  0.6794  0.4993 -0.5377
 
              Baa    -0.0773    -2.982    -1.064    -0.995 -0.3370 -0.4034  0.8507
     7 N(14)  Bbb    -0.0744    -2.871    -1.025    -0.958 -0.3416  0.8944  0.2888
              Bcc     0.1518     5.853     2.089     1.952  0.8773  0.1933  0.4392
 
              Baa    -0.0030    -1.604    -0.572    -0.535 -0.2113  0.5939  0.7763
     8 H(1)   Bbb    -0.0023    -1.236    -0.441    -0.412 -0.2832  0.7230 -0.6302
              Bcc     0.0053     2.839     1.013     0.947  0.9355  0.3531 -0.0154
 
              Baa    -0.0146    -7.790    -2.780    -2.598 -0.3847 -0.2235  0.8956
     9 H(1)   Bbb    -0.0060    -3.208    -1.145    -1.070  0.2512  0.9083  0.3345
              Bcc     0.0206    10.998     3.924     3.669  0.8882 -0.3537  0.2932
 
              Baa    -0.0135    -7.191    -2.566    -2.399 -0.0906  0.9621 -0.2573
    10 H(1)   Bbb    -0.0055    -2.924    -1.043    -0.975  0.8805 -0.0433 -0.4720
              Bcc     0.0190    10.114     3.609     3.374  0.4653  0.2693  0.8432
 
              Baa    -0.0019     0.136     0.048     0.045  0.7306 -0.4167  0.5410
    11 O(17)  Bbb    -0.0017     0.123     0.044     0.041 -0.0813  0.7335  0.6748
              Bcc     0.0036    -0.258    -0.092    -0.086  0.6780  0.5370 -0.5020
 
              Baa    -0.0013    -0.706    -0.252    -0.236 -0.3355  0.8343  0.4374
    12 H(1)   Bbb    -0.0012    -0.649    -0.231    -0.216  0.5716 -0.1888  0.7985
              Bcc     0.0025     1.355     0.484     0.452  0.7488  0.5180 -0.4135
 
              Baa    -0.0162     1.171     0.418     0.391 -0.0633  0.8602  0.5060
    13 O(17)  Bbb    -0.0156     1.127     0.402     0.376  0.8341 -0.2328  0.5001
              Bcc     0.0318    -2.298    -0.820    -0.766 -0.5480 -0.4537  0.7027
 
              Baa    -0.0036    -1.933    -0.690    -0.645  0.0415  0.9032 -0.4272
    14 H(1)   Bbb    -0.0031    -1.665    -0.594    -0.555  0.1729  0.4146  0.8934
              Bcc     0.0067     3.598     1.284     1.200  0.9841 -0.1109 -0.1390
 
              Baa    -0.0833     6.024     2.150     2.010  0.8548  0.2536  0.4527
    15 O(17)  Bbb    -0.0677     4.900     1.748     1.634 -0.2471 -0.5680  0.7850
              Bcc     0.1510   -10.924    -3.898    -3.644 -0.4563  0.7829  0.4229
 
              Baa    -0.0021    -1.143    -0.408    -0.381 -0.2466  0.5398  0.8048
    16 H(1)   Bbb    -0.0019    -0.999    -0.356    -0.333  0.7409  0.6403 -0.2025
              Bcc     0.0040     2.142     0.764     0.714  0.6247 -0.5464  0.5579
 
              Baa    -0.0079    -1.055    -0.377    -0.352 -0.2979 -0.5171  0.8024
    17 C(13)  Bbb    -0.0028    -0.376    -0.134    -0.125  0.3859  0.7036  0.5967
              Bcc     0.0107     1.431     0.511     0.477  0.8731 -0.4874  0.0101
 
              Baa    -0.0149    -1.994    -0.711    -0.665 -0.3090 -0.5533  0.7735
    18 C(13)  Bbb     0.0031     0.418     0.149     0.139  0.3882  0.6692  0.6337
              Bcc     0.0117     1.576     0.562     0.526  0.8682 -0.4961 -0.0080
 
              Baa    -0.0033    -0.444    -0.159    -0.148 -0.4521  0.0640  0.8896
    19 C(13)  Bbb    -0.0024    -0.321    -0.115    -0.107  0.5188  0.8302  0.2039
              Bcc     0.0057     0.765     0.273     0.255  0.7256 -0.5537  0.4086
 
              Baa    -0.0073     0.530     0.189     0.177 -0.3507 -0.5595  0.7510
    20 O(17)  Bbb    -0.0019     0.136     0.048     0.045  0.5026  0.5642  0.6550
              Bcc     0.0092    -0.666    -0.238    -0.222  0.7902 -0.6072 -0.0833
 
              Baa    -0.0019    -1.023    -0.365    -0.341 -0.5319 -0.4544  0.7145
    21 H(1)   Bbb    -0.0016    -0.842    -0.301    -0.281 -0.1233  0.8764  0.4656
              Bcc     0.0035     1.865     0.666     0.622  0.8378 -0.1596  0.5222
 
              Baa    -0.0016    -0.840    -0.300    -0.280 -0.2644 -0.5228  0.8104
    22 H(1)   Bbb    -0.0013    -0.675    -0.241    -0.225  0.5785  0.5863  0.5670
              Bcc     0.0028     1.515     0.541     0.505  0.7716 -0.6188 -0.1475
 
              Baa    -0.0143    -7.620    -2.719    -2.542 -0.4705  0.2170  0.8553
    23 H(1)   Bbb    -0.0062    -3.298    -1.177    -1.100 -0.4551  0.7708 -0.4459
              Bcc     0.0205    10.917     3.896     3.642  0.7560  0.5990  0.2639
 
              Baa    -0.0797    -3.072    -1.096    -1.025 -0.5099  0.3856  0.7690
    24 N(14)  Bbb    -0.0777    -2.996    -1.069    -0.999  0.1754  0.9217 -0.3459
              Bcc     0.1573     6.068     2.165     2.024  0.8422  0.0415  0.5376
 
              Baa    -0.0142    -7.574    -2.703    -2.527 -0.1254  0.9869  0.1020
    25 H(1)   Bbb    -0.0055    -2.947    -1.052    -0.983  0.8891  0.1574 -0.4298
              Bcc     0.0197    10.522     3.754     3.510  0.4402 -0.0368  0.8972
 
              Baa    -0.0013    -0.712    -0.254    -0.237  0.4960  0.8615 -0.1083
    26 H(1)   Bbb    -0.0011    -0.609    -0.217    -0.203 -0.1356  0.2001  0.9704
              Bcc     0.0025     1.320     0.471     0.440  0.8577 -0.4666  0.2160
 
              Baa    -3.8638  -547.046  -195.200  -182.475 -0.4179 -0.2694  0.8676
    27 Cu(63) Bbb     0.6307    89.302    31.865    29.788 -0.2777  0.9472  0.1604
              Bcc     3.2331   457.744   163.334   152.687  0.8650  0.1739  0.4706
 
              Baa    -0.2262   -11.838    -4.224    -3.949  0.9031  0.1452  0.4041
    28 Cl(35) Bbb    -0.2245   -11.750    -4.193    -3.919 -0.4073 -0.0081  0.9132
              Bcc     0.4507    23.588     8.417     7.868 -0.1359  0.9894 -0.0518
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Jul 28 17:59:04 2021, MaxMem=  4294967296 cpu:        14.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Wed Jul 28 17:59:12 2021, MaxMem=  4294967296 cpu:       130.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 17:59:12 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 18:02:40 2021, MaxMem=  4294967296 cpu:      3304.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.27459060D+00-3.33312567D+00-5.81628268D-01
 Polarizability= 1.67698066D+02-5.42464252D-02 1.59717517D+02
                 6.23402398D+00 3.28080876D+00 1.37134095D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001092    0.000005645    0.000006821
      2        6          -0.000001565    0.000007286    0.000012642
      3        1           0.000001103    0.000002013    0.000001778
      4        1          -0.000004771    0.000004105    0.000008925
      5        1           0.000005416    0.000009575    0.000008267
      6        6           0.000004107    0.000009957    0.000010364
      7        7          -0.000006992    0.000004932    0.000011206
      8        1          -0.000001718    0.000012245    0.000018171
      9        1          -0.000012255    0.000004740    0.000015943
     10        1          -0.000011202    0.000000523    0.000009132
     11        8           0.000010905    0.000014669    0.000011432
     12        1           0.000008610    0.000015285    0.000014301
     13        8           0.000007854    0.000006979    0.000005934
     14        1          -0.000003780   -0.000013686   -0.000012908
     15        8          -0.000005061   -0.000006091   -0.000004221
     16        1           0.000006132   -0.000000226   -0.000008833
     17        6           0.000003993   -0.000009604   -0.000009503
     18        6          -0.000001399   -0.000009815   -0.000012829
     19        6           0.000007909   -0.000011623   -0.000013815
     20        8           0.000000798   -0.000009919   -0.000015523
     21        1           0.000006818   -0.000007776   -0.000017208
     22        1          -0.000003548   -0.000012656   -0.000023122
     23        1          -0.000004555   -0.000004519   -0.000003520
     24        7          -0.000000994   -0.000004568   -0.000004208
     25        1           0.000003295    0.000001748   -0.000002661
     26        1           0.000008850   -0.000011902   -0.000022111
     27       29          -0.000005979    0.000001599    0.000004465
     28       17          -0.000013064    0.000001084    0.000011082
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000023122 RMS     0.000009333
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Jul 28 18:02:41 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000009094 RMS     0.000002034
 Search for a local minimum.
 Step number   1 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20340D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00006   0.00107   0.00249   0.00266   0.00308
     Eigenvalues ---    0.00326   0.00498   0.01065   0.01261   0.01321
     Eigenvalues ---    0.01532   0.02818   0.02969   0.03191   0.03283
     Eigenvalues ---    0.03766   0.04028   0.04143   0.04360   0.04528
     Eigenvalues ---    0.04697   0.04756   0.04859   0.04891   0.04999
     Eigenvalues ---    0.05010   0.05352   0.05762   0.05814   0.05941
     Eigenvalues ---    0.07197   0.07392   0.08022   0.08851   0.09372
     Eigenvalues ---    0.09787   0.12288   0.13079   0.13293   0.13707
     Eigenvalues ---    0.13949   0.14696   0.15992   0.16361   0.16844
     Eigenvalues ---    0.17429   0.17811   0.18115   0.20252   0.21325
     Eigenvalues ---    0.24386   0.24455   0.25205   0.29360   0.30401
     Eigenvalues ---    0.32217   0.32716   0.34426   0.35644   0.35970
     Eigenvalues ---    0.36121   0.36218   0.36337   0.36401   0.36743
     Eigenvalues ---    0.37030   0.37074   0.47110   0.47452   0.47581
     Eigenvalues ---    0.48049   0.49129   0.51244   0.55604   0.55936
     Eigenvalues ---    0.72139   0.83564   0.90809
 RFO step:  Lambda=-1.33249634D-07 EMin= 6.32153290D-05
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00672752 RMS(Int)=  0.00001380
 Iteration  2 RMS(Cart)=  0.00002528 RMS(Int)=  0.00000224
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000224
 ITry= 1 IFail=0 DXMaxC= 3.11D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88893   0.00000   0.00000   0.00000   0.00000   2.88893
    R2        2.04931   0.00000   0.00000  -0.00003  -0.00003   2.04927
    R3        2.05053   0.00000   0.00000   0.00001   0.00001   2.05054
    R4        2.04941   0.00000   0.00000   0.00000   0.00000   2.04941
    R5        2.86786   0.00000   0.00000   0.00002   0.00002   2.86788
    R6        2.78118   0.00000   0.00000   0.00003   0.00003   2.78121
    R7        2.05319   0.00000   0.00000   0.00002   0.00002   2.05321
    R8        2.48138   0.00000   0.00000   0.00003   0.00003   2.48140
    R9        2.28790   0.00000   0.00000  -0.00001  -0.00001   2.28788
   R10        1.90988   0.00000   0.00000   0.00000   0.00000   1.90988
   R11        1.90970   0.00000   0.00000   0.00000   0.00000   1.90969
   R12        3.84195   0.00000   0.00000   0.00002   0.00002   3.84197
   R13        1.81381   0.00000   0.00000  -0.00001  -0.00001   1.81380
   R14        2.05575   0.00000   0.00000   0.00009   0.00009   2.05583
   R15        2.30327   0.00000   0.00000  -0.00002  -0.00001   2.30325
   R16        3.88656   0.00000   0.00000   0.00072   0.00073   3.88729
   R17        2.05218  -0.00001   0.00000  -0.00007  -0.00007   2.05211
   R18        2.86561  -0.00001   0.00000  -0.00003  -0.00003   2.86558
   R19        2.88329   0.00000   0.00000  -0.00018  -0.00018   2.88311
   R20        2.78088   0.00000   0.00000  -0.00015  -0.00015   2.78073
   R21        2.46281   0.00000   0.00000  -0.00004  -0.00004   2.46276
   R22        2.04888   0.00000   0.00000  -0.00001  -0.00001   2.04887
   R23        2.05005   0.00000   0.00000   0.00008   0.00008   2.05013
   R24        1.81342   0.00001   0.00000  -0.00001  -0.00001   1.81341
   R25        1.90722   0.00000   0.00000   0.00001   0.00001   1.90723
   R26        1.91189   0.00000   0.00000   0.00009   0.00009   1.91199
   R27        3.83093   0.00000   0.00000  -0.00012  -0.00012   3.83081
   R28        4.31734   0.00000   0.00000  -0.00025  -0.00025   4.31710
    A1        1.93381   0.00000   0.00000  -0.00001  -0.00001   1.93380
    A2        1.90576   0.00000   0.00000  -0.00010  -0.00010   1.90566
    A3        1.93745   0.00000   0.00000   0.00010   0.00010   1.93755
    A4        1.90305   0.00000   0.00000   0.00003   0.00003   1.90308
    A5        1.90132   0.00000   0.00000   0.00002   0.00002   1.90134
    A6        1.88142   0.00000   0.00000  -0.00004  -0.00004   1.88138
    A7        1.91800   0.00000   0.00000   0.00037   0.00037   1.91837
    A8        1.94036   0.00000   0.00000  -0.00002  -0.00002   1.94034
    A9        1.90609   0.00000   0.00000  -0.00008  -0.00008   1.90601
   A10        1.89042   0.00000   0.00000  -0.00004  -0.00004   1.89038
   A11        1.89231   0.00000   0.00000  -0.00019  -0.00019   1.89212
   A12        1.91602   0.00000   0.00000  -0.00004  -0.00004   1.91598
   A13        2.06089   0.00000   0.00000  -0.00006  -0.00006   2.06083
   A14        2.13768   0.00000   0.00000   0.00008   0.00008   2.13776
   A15        2.08404   0.00000   0.00000  -0.00002  -0.00002   2.08402
   A16        1.92396   0.00000   0.00000  -0.00001  -0.00001   1.92395
   A17        1.91544   0.00000   0.00000   0.00002   0.00002   1.91546
   A18        2.00022   0.00000   0.00000   0.00009   0.00009   2.00031
   A19        1.84990   0.00000   0.00000  -0.00007  -0.00007   1.84983
   A20        1.82446   0.00000   0.00000  -0.00015  -0.00015   1.82431
   A21        1.94213   0.00000   0.00000   0.00010   0.00010   1.94223
   A22        1.98602   0.00000   0.00000   0.00001   0.00001   1.98603
   A23        2.01066   0.00000   0.00000  -0.00011  -0.00012   2.01054
   A24        1.84489   0.00000   0.00000  -0.00059  -0.00059   1.84430
   A25        1.90965   0.00000   0.00000  -0.00011  -0.00012   1.90953
   A26        1.88960   0.00000   0.00000  -0.00042  -0.00041   1.88919
   A27        1.97415   0.00000   0.00000   0.00085   0.00085   1.97500
   A28        1.87949   0.00000   0.00000  -0.00032  -0.00033   1.87915
   A29        1.96079   0.00000   0.00000   0.00048   0.00049   1.96128
   A30        2.12521   0.00000   0.00000  -0.00029  -0.00029   2.12491
   A31        2.06894   0.00001   0.00000   0.00016   0.00017   2.06911
   A32        2.08882  -0.00001   0.00000   0.00011   0.00011   2.08894
   A33        1.93799   0.00000   0.00000   0.00030   0.00030   1.93829
   A34        1.90103   0.00000   0.00000  -0.00023  -0.00023   1.90080
   A35        1.89577   0.00000   0.00000   0.00010   0.00010   1.89587
   A36        1.89924   0.00000   0.00000   0.00006   0.00006   1.89930
   A37        1.95767   0.00000   0.00000   0.00010   0.00010   1.95777
   A38        1.87023   0.00000   0.00000  -0.00037  -0.00037   1.86987
   A39        1.99093   0.00000   0.00000  -0.00028  -0.00028   1.99064
   A40        1.93120   0.00000   0.00000  -0.00009  -0.00008   1.93112
   A41        1.92247   0.00000   0.00000  -0.00018  -0.00018   1.92229
   A42        1.98947   0.00000   0.00000  -0.00042  -0.00044   1.98903
   A43        1.85214   0.00000   0.00000   0.00010   0.00010   1.85224
   A44        1.91083   0.00000   0.00000   0.00103   0.00104   1.91187
   A45        1.85120   0.00000   0.00000  -0.00042  -0.00041   1.85079
   A46        1.61039   0.00000   0.00000   0.00020   0.00020   1.61059
   A47        1.64630   0.00000   0.00000  -0.00003  -0.00003   1.64627
   A48        1.40118   0.00000   0.00000  -0.00038  -0.00039   1.40079
   A49        2.67851   0.00000   0.00000   0.00174   0.00173   2.68024
   A50        1.66442   0.00000   0.00000   0.00025   0.00026   1.66468
   A51        3.01157   0.00000   0.00000  -0.00019  -0.00019   3.01138
   A52        3.26151   0.00000   0.00000   0.00033   0.00033   3.26185
    D1       -1.09811   0.00000   0.00000  -0.00029  -0.00029  -1.09840
    D2        0.99457   0.00000   0.00000  -0.00011  -0.00011   0.99445
    D3        3.11138   0.00000   0.00000  -0.00022  -0.00022   3.11115
    D4        3.08875   0.00000   0.00000  -0.00026  -0.00026   3.08849
    D5       -1.10175   0.00000   0.00000  -0.00008  -0.00008  -1.10184
    D6        1.01506   0.00000   0.00000  -0.00019  -0.00019   1.01486
    D7        1.01690   0.00000   0.00000  -0.00020  -0.00020   1.01670
    D8        3.10958   0.00000   0.00000  -0.00003  -0.00003   3.10955
    D9       -1.05680   0.00000   0.00000  -0.00014  -0.00014  -1.05693
   D10       -1.32048   0.00000   0.00000   0.00119   0.00119  -1.31930
   D11        1.78436   0.00000   0.00000   0.00145   0.00145   1.78582
   D12        2.83991   0.00000   0.00000   0.00101   0.00101   2.84092
   D13       -0.33843   0.00000   0.00000   0.00128   0.00128  -0.33715
   D14        0.76166   0.00000   0.00000   0.00119   0.00119   0.76285
   D15       -2.41668   0.00000   0.00000   0.00146   0.00146  -2.41522
   D16        2.57141   0.00000   0.00000  -0.00017  -0.00017   2.57123
   D17        0.54024   0.00000   0.00000  -0.00009  -0.00009   0.54015
   D18       -1.65965   0.00000   0.00000  -0.00031  -0.00031  -1.65996
   D19       -1.60279   0.00000   0.00000   0.00024   0.00024  -1.60255
   D20        2.64922   0.00000   0.00000   0.00032   0.00032   2.64954
   D21        0.44934   0.00000   0.00000   0.00010   0.00010   0.44944
   D22        0.46042   0.00000   0.00000  -0.00004  -0.00004   0.46038
   D23       -1.57075   0.00000   0.00000   0.00005   0.00005  -1.57071
   D24        2.51255   0.00000   0.00000  -0.00018  -0.00018   2.51237
   D25       -0.09520   0.00000   0.00000  -0.00009  -0.00009  -0.09529
   D26        3.08197   0.00000   0.00000  -0.00035  -0.00035   3.08162
   D27        1.32131   0.00000   0.00000  -0.00374  -0.00374   1.31757
   D28       -2.26915   0.00000   0.00000  -0.00191  -0.00191  -2.27106
   D29       -2.85392   0.00000   0.00000  -0.00380  -0.00380  -2.85773
   D30       -0.16120   0.00000   0.00000  -0.00197  -0.00197  -0.16317
   D31       -0.86465   0.00000   0.00000  -0.00393  -0.00393  -0.86857
   D32        1.82807   0.00000   0.00000  -0.00209  -0.00209   1.82598
   D33        0.04681   0.00000   0.00000  -0.00342  -0.00342   0.04339
   D34       -3.07261   0.00000   0.00000  -0.00282  -0.00282  -3.07543
   D35       -3.14036   0.00000   0.00000  -0.00144  -0.00144   3.14139
   D36       -0.11869   0.00000   0.00000  -0.00177  -0.00177  -0.12046
   D37        1.32106   0.00000   0.00000  -0.00274  -0.00274   1.31832
   D38       -1.92812   0.00000   0.00000   0.00932   0.00932  -1.91880
   D39        1.19105   0.00000   0.00000   0.00872   0.00872   1.19977
   D40        2.26596   0.00000   0.00000   0.00937   0.00937   2.27533
   D41       -0.89806   0.00000   0.00000   0.00876   0.00876  -0.88929
   D42        0.08871   0.00000   0.00000   0.00841   0.00841   0.09712
   D43       -3.07530   0.00000   0.00000   0.00780   0.00780  -3.06750
   D44       -3.08740   0.00000   0.00000   0.00307   0.00307  -3.08433
   D45        1.10355   0.00000   0.00000   0.00313   0.00313   1.10669
   D46       -0.96261   0.00000   0.00000   0.00349   0.00349  -0.95912
   D47       -1.03586   0.00000   0.00000   0.00278   0.00278  -1.03308
   D48       -3.12809   0.00000   0.00000   0.00284   0.00285  -3.12524
   D49        1.08893   0.00000   0.00000   0.00320   0.00320   1.09214
   D50        1.09655   0.00000   0.00000   0.00336   0.00336   1.09991
   D51       -0.99568   0.00000   0.00000   0.00342   0.00342  -0.99226
   D52       -3.06184   0.00000   0.00000   0.00378   0.00378  -3.05806
   D53       -0.35518   0.00000   0.00000  -0.01121  -0.01121  -0.36639
   D54       -2.39761   0.00000   0.00000  -0.01117  -0.01117  -2.40878
   D55        1.80735   0.00000   0.00000  -0.01022  -0.01022   1.79713
   D56       -2.34233   0.00000   0.00000  -0.01015  -0.01015  -2.35248
   D57        1.89843   0.00000   0.00000  -0.01011  -0.01012   1.88832
   D58       -0.17980   0.00000   0.00000  -0.00917  -0.00916  -0.18896
   D59        1.75561   0.00000   0.00000  -0.01133  -0.01133   1.74428
   D60       -0.28681   0.00000   0.00000  -0.01129  -0.01129  -0.29810
   D61       -2.36504   0.00000   0.00000  -0.01034  -0.01034  -2.37538
   D62        3.12647   0.00000   0.00000   0.00098   0.00098   3.12745
   D63        0.00658   0.00000   0.00000   0.00157   0.00157   0.00815
   D64        0.16523   0.00000   0.00000   0.00641   0.00641   0.17164
   D65       -2.51538   0.00000   0.00000   0.00463   0.00463  -2.51075
   D66        2.33871   0.00000   0.00000   0.00680   0.00680   2.34551
   D67       -0.34190   0.00000   0.00000   0.00502   0.00502  -0.33688
   D68       -1.95302   0.00000   0.00000   0.00719   0.00719  -1.94583
   D69        1.64956   0.00000   0.00000   0.00541   0.00541   1.65497
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.031071     0.001800     NO 
 RMS     Displacement     0.006727     0.001200     NO 
 Predicted change in Energy=-6.662455D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 18:02:43 2021, MaxMem=  4294967296 cpu:        42.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.271679   -2.139230    1.062936
      2          6           0        2.551497   -0.771206    0.440593
      3          1           0        1.210884   -2.363181    1.039593
      4          1           0        2.610617   -2.138125    2.093740
      5          1           0        2.808339   -2.922189    0.538419
      6          6           0        2.152322   -0.777977   -1.023570
      7          7           0        1.790994    0.288501    1.122290
      8          1           0        3.615308   -0.559952    0.505259
      9          1           0        2.315336    1.152502    1.118798
     10          1           0        1.662340    0.044924    2.094588
     11          8           0        2.938720   -1.394166   -1.875700
     12          1           0        3.753142   -1.719400   -1.485572
     13          8           0        1.126370   -0.272106   -1.420178
     14          1           0       -3.468148    0.434933    0.371279
     15          8           0       -0.882289   -0.944674    0.947604
     16          1           0       -2.824652   -1.319456   -2.047488
     17          6           0       -2.757262   -0.085161   -0.267212
     18          6           0       -2.051611   -1.081491    0.632149
     19          6           0       -3.502461   -0.743976   -1.424073
     20          8           0       -2.709566   -2.101420    1.106777
     21          1           0       -3.964509    0.028942   -2.027925
     22          1           0       -3.626767   -2.139637    0.827232
     23          1           0       -2.112608    1.829015   -0.656446
     24          7           0       -1.754690    0.888115   -0.728617
     25          1           0       -1.550139    0.739643   -1.708317
     26          1           0       -4.296529   -1.398195   -1.079952
     27         29           0        0.021700    0.762214    0.239900
     28         17           0        0.428112    3.010277    0.234976
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528757   0.000000
     3  H    1.084428   2.165739   0.000000
     4  H    1.085098   2.145893   1.766671   0.000000
     5  H    1.084503   2.168471   1.765086   1.752962   0.000000
     6  C    2.494145   1.517617   2.766915   3.431859   2.732729
     7  N    2.475572   1.471752   2.715655   2.739345   3.418249
     8  H    2.147198   1.086510   3.052606   2.454243   2.496489
     9  H    3.292495   2.053383   3.685934   3.444695   4.145237
    10  H    2.491209   2.047526   2.667544   2.380111   3.541007
    11  O    3.104133   2.429658   3.524676   4.051862   2.860039
    12  H    2.977563   2.460313   3.640603   3.780499   2.536906
    13  O    3.311153   2.396363   3.229584   4.246485   3.699738
    14  H    6.328532   6.139682   5.492670   6.821941   7.119866
    15  O    3.374579   3.475347   2.530217   3.865015   4.206986
    16  H    6.026554   5.949295   5.187002   6.882016   6.402051
    17  C    5.592740   5.399496   4.758497   6.213121   6.298705
    18  C    4.471602   4.617529   3.528826   4.998909   5.197698
    19  C    6.439926   6.334677   5.559416   7.189463   6.958605
    20  O    4.981582   5.467363   3.929754   5.411080   5.607493
    21  H    7.290023   7.013711   6.474304   8.057082   7.820918
    22  H    5.903154   6.339798   4.847467   6.364668   6.488944
    23  H    6.158345   5.451469   5.612188   6.753560   6.943872
    24  N    5.346600   4.760635   4.742586   6.014959   6.078242
    25  H    5.529380   4.870718   4.980138   6.328434   6.119899
    26  H    6.948558   7.042771   5.979571   7.637308   7.444517
    27  Cu   3.762734   2.965051   3.438279   4.307108   4.629179
    28  Cl   5.531878   4.341733   5.489461   5.892738   6.399352
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.423355   0.000000
     8  H    2.127247   2.104453   0.000000
     9  H    2.888436   1.010665   2.235812   0.000000
    10  H    3.261925   1.010567   2.589580   1.614094   0.000000
    11  O    1.313102   3.624443   2.612020   3.980093   4.411724
    12  H    1.913726   3.831793   2.307970   4.134954   4.505756
    13  O    1.210694   2.687033   3.159901   3.144764   3.569502
    14  H    5.916624   5.314511   7.154236   5.875575   5.426215
    15  O    3.622455   2.949183   4.535644   3.827828   2.961421
    16  H    5.109978   5.825565   6.968964   6.523452   6.257110
    17  C    5.015584   4.770426   6.436753   5.402229   5.012774
    18  C    4.528419   4.108860   5.692282   4.929278   4.147406
    19  C    5.669050   5.964113   7.376912   6.626431   6.299088
    20  O    5.470634   5.095783   6.537736   5.986468   4.969520
    21  H    6.251037   6.566356   8.013579   7.113417   6.975443
    22  H    6.219120   5.944329   7.419348   6.799395   5.861156
    23  H    5.012067   4.557981   6.313933   4.818283   5.000140
    24  N    4.257653   4.044412   5.697037   4.477495   4.511935
    25  H    4.059589   4.402162   5.768077   4.806759   5.026405
    26  H    6.478852   6.689749   8.112503   7.420061   6.904232
    27  Cu   2.916864   2.033081   3.838302   2.487078   2.577998
    28  Cl   4.348299   3.170621   4.793517   2.791788   3.711441
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959823   0.000000
    13  O    2.179709   2.999811   0.000000
    14  H    7.031534   7.761190   4.981849   0.000000
    15  O    4.772128   5.292237   3.177020   2.986993   0.000000
    16  H    5.766416   6.613856   4.135340   3.056534   3.589403
    17  C    6.061760   6.822060   4.055475   1.087900   2.393755
    18  C    5.593789   6.211830   3.868684   2.091452   1.218829
    19  C    6.489648   7.321135   4.652822   2.148090   3.539835
    20  O    6.426393   6.973723   4.944320   2.747633   2.168487
    21  H    7.050034   7.931771   5.135858   2.483421   4.393379
    22  H    7.139131   7.745239   5.579501   2.619439   2.995761
    23  H    6.114850   6.905485   3.935604   2.199358   3.432202
    24  N    5.343473   6.140711   3.181961   2.085925   2.632474
    25  H    4.973028   5.849897   2.875823   2.845405   3.215100
    26  H    7.278878   8.066282   5.549024   2.480452   3.996711
    27  Cu   4.199374   4.802013   2.246324   3.507621   2.057063
    28  Cl   5.491559   6.032077   3.741809   4.672453   4.226893
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.167351   0.000000
    18  C    2.799049   1.516399   0.000000
    19  C    1.085932   1.525676   2.539081   0.000000
    20  O    3.251785   2.440373   1.303239   2.979352   0.000000
    21  H    1.765739   2.137891   3.459513   1.084217   3.992453
    22  H    3.095174   2.484898   1.907576   2.651734   0.959616
    23  H    3.514951   2.056976   3.183590   3.023446   4.348981
    24  N    2.785248   1.471499   2.412300   2.490398   3.635626
    25  H    2.445263   2.052859   3.007621   2.468498   4.164213
    26  H    1.763164   2.180355   2.840993   1.084880   2.791910
    27  Cu   4.203238   2.949209   2.802093   4.178172   4.051134
    28  Cl   5.876794   4.469959   4.800973   5.682980   6.060900
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.601211   0.000000
    23  H    2.924168   4.499353   0.000000
    24  N    2.703641   3.884922   1.009261   0.000000
    25  H    2.537011   4.362527   1.615406   1.011779   0.000000
    26  H    1.745168   2.153060   3.919663   3.436799   3.536644
    27  Cu   4.644413   4.698617   2.548876   2.027175   2.503345
    28  Cl   5.770979   6.581369   2.940284   3.193229   3.584082
                   26         27         28
    26  H    0.000000
    27  Cu   5.005644   0.000000
    28  Cl   6.594383   2.284509   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.25D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.273662   -2.137477   -1.060531
      2          6           0       -2.552007   -0.769431   -0.437578
      3          1           0       -1.212916   -2.361829   -1.038855
      4          1           0       -2.614189   -2.136109   -2.090811
      5          1           0       -2.809805   -2.920305   -0.535289
      6          6           0       -2.150576   -0.776546    1.025967
      7          7           0       -1.792160    0.290081   -1.120307
      8          1           0       -3.615838   -0.557771   -0.500574
      9          1           0       -2.316173    1.154277   -1.115892
     10          1           0       -1.665098    0.046584   -2.092835
     11          8           0       -2.935889   -1.392552    1.879229
     12          1           0       -3.751034   -1.717430    1.490315
     13          8           0       -1.123824   -0.271110    1.421058
     14          1           0        3.468189    0.434445   -0.377394
     15          8           0        0.880928   -0.944118   -0.949909
     16          1           0        2.827769   -1.320022    2.042133
     17          6           0        2.758094   -0.085467    0.262125
     18          6           0        2.050683   -1.081414   -0.636276
     19          6           0        3.504831   -0.744713    1.417748
     20          8           0        2.707524   -2.101526   -1.112054
     21          1           0        3.968099    0.027952    2.020988
     22          1           0        3.625140   -2.140124   -0.833929
     23          1           0        2.114758    1.828899    0.652605
     24          7           0        1.756600    0.888123    0.725205
     25          1           0        1.553505    0.739598    1.705200
     26          1           0        4.298121   -1.399184    1.072316
     27         29           0       -0.021329    0.763015   -0.240586
     28         17           0       -0.426892    3.011229   -0.234740
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5975530      0.4097298      0.3153015
 Leave Link  202 at Wed Jul 28 18:02:43 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1579.6278970075 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2139
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.24D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.31%
 GePol: Cavity surface area                          =    289.477 Ang**2
 GePol: Cavity volume                                =    303.095 Ang**3
 Leave Link  301 at Wed Jul 28 18:02:44 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.85D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.71D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 18:02:44 2021, MaxMem=  4294967296 cpu:         9.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 18:02:44 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-46066.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000142   -0.000548    0.000381 Ang=   0.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05147660541    
 Leave Link  401 at Wed Jul 28 18:02:51 2021, MaxMem=  4294967296 cpu:        95.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13725963.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2129.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.95D-15 for   1651    629.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2129.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.70D-11 for   1750   1748.
 E= -2747.58959515283    
 DIIS: error= 1.03D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58959515283     IErMin= 1 ErrMin= 1.03D-03
 ErrMax= 1.03D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-04 BMatP= 9.81D-04
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.481 Goal=   None    Shift=    0.000
 Gap=     0.480 Goal=   None    Shift=    0.000
 GapD=    0.480 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.64D-04 MaxDP=3.22D-02              OVMax= 2.01D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.63D-04    CP:  9.97D-01
 E= -2747.58967691071     Delta-E=       -0.000081757888 Rises=F Damp=F
 DIIS: error= 4.47D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58967691071     IErMin= 2 ErrMin= 4.47D-05
 ErrMax= 4.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-06 BMatP= 9.81D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-01 0.102D+01
 Coeff:     -0.224D-01 0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.63D-05 MaxDP=5.53D-03 DE=-8.18D-05 OVMax= 4.43D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.06D-05    CP:  9.96D-01  1.07D+00
 E= -2747.58967985367     Delta-E=       -0.000002942954 Rises=F Damp=F
 DIIS: error= 1.46D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58967985367     IErMin= 3 ErrMin= 1.46D-05
 ErrMax= 1.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 6.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.963D-02 0.243D+00 0.767D+00
 Coeff:     -0.963D-02 0.243D+00 0.767D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=1.13D-03 DE=-2.94D-06 OVMax= 1.99D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.37D-06    CP:  9.97D-01  1.08D+00  8.77D-01
 E= -2747.58968009954     Delta-E=       -0.000000245874 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58968009954     IErMin= 4 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-07 BMatP= 1.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-04-0.116D+00 0.440D+00 0.676D+00
 Coeff:      0.144D-04-0.116D+00 0.440D+00 0.676D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.34D-06 MaxDP=8.74D-04 DE=-2.46D-07 OVMax= 9.69D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.02D-06    CP:  9.96D-01  1.08D+00  1.03D+00  7.51D-01
 E= -2747.58968028998     Delta-E=       -0.000000190440 Rises=F Damp=F
 DIIS: error= 2.69D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58968028998     IErMin= 5 ErrMin= 2.69D-06
 ErrMax= 2.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 9.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.301D-03-0.562D-01 0.157D+00 0.278D+00 0.621D+00
 Coeff:      0.301D-03-0.562D-01 0.157D+00 0.278D+00 0.621D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.80D-06 MaxDP=2.58D-04 DE=-1.90D-07 OVMax= 4.09D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.29D-06    CP:  9.96D-01  1.08D+00  1.02D+00  7.90D-01  6.85D-01
 E= -2747.58968030207     Delta-E=       -0.000000012084 Rises=F Damp=F
 DIIS: error= 2.55D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58968030207     IErMin= 6 ErrMin= 2.55D-06
 ErrMax= 2.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-09 BMatP= 2.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03 0.577D-02-0.432D-01-0.537D-01 0.207D+00 0.884D+00
 Coeff:      0.106D-03 0.577D-02-0.432D-01-0.537D-01 0.207D+00 0.884D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=1.87D-04 DE=-1.21D-08 OVMax= 6.02D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.49D-07    CP:  9.96D-01  1.08D+00  1.05D+00  7.96D-01  8.53D-01
                    CP:  7.26D-01
 E= -2747.58968031270     Delta-E=       -0.000000010639 Rises=F Damp=F
 DIIS: error= 2.21D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58968031270     IErMin= 7 ErrMin= 2.21D-06
 ErrMax= 2.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-09 BMatP= 8.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.545D-04 0.213D-01-0.704D-01-0.115D+00-0.125D+00 0.390D+00
 Coeff-Com:  0.899D+00
 Coeff:     -0.545D-04 0.213D-01-0.704D-01-0.115D+00-0.125D+00 0.390D+00
 Coeff:      0.899D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.38D-07 MaxDP=9.60D-05 DE=-1.06D-08 OVMax= 6.51D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.71D-07    CP:  9.96D-01  1.08D+00  1.04D+00  8.14D-01  9.10D-01
                    CP:  1.16D+00  1.06D+00
 E= -2747.58968032193     Delta-E=       -0.000000009229 Rises=F Damp=F
 DIIS: error= 1.93D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58968032193     IErMin= 8 ErrMin= 1.93D-06
 ErrMax= 1.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 5.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.814D-04 0.664D-02-0.828D-02-0.227D-01-0.168D+00-0.293D+00
 Coeff-Com:  0.395D+00 0.109D+01
 Coeff:     -0.814D-04 0.664D-02-0.828D-02-0.227D-01-0.168D+00-0.293D+00
 Coeff:      0.395D+00 0.109D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.15D-04 DE=-9.23D-09 OVMax= 8.21D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.71D-07    CP:  9.96D-01  1.08D+00  1.05D+00  8.23D-01  1.07D+00
                    CP:  1.13D+00  1.68D+00  1.72D+00
 E= -2747.58968033139     Delta-E=       -0.000000009461 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58968033139     IErMin= 9 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 3.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.473D-04-0.277D-01 0.955D-01 0.152D+00 0.107D+00-0.674D+00
 Coeff-Com: -0.114D+01 0.436D+00 0.205D+01
 Coeff:      0.473D-04-0.277D-01 0.955D-01 0.152D+00 0.107D+00-0.674D+00
 Coeff:     -0.114D+01 0.436D+00 0.205D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=1.64D-04 DE=-9.46D-09 OVMax= 1.89D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.19D-07    CP:  9.96D-01  1.09D+00  1.06D+00  8.49D-01  1.31D+00
                    CP:  1.30D+00  2.79D+00  3.00D+00  2.55D+00
 E= -2747.58968034539     Delta-E=       -0.000000013996 Rises=F Damp=F
 DIIS: error= 6.27D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58968034539     IErMin=10 ErrMin= 6.27D-07
 ErrMax= 6.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-10 BMatP= 2.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.597D-04-0.143D-01 0.412D-01 0.701D-01 0.126D+00-0.126D+00
 Coeff-Com: -0.634D+00-0.356D+00 0.804D+00 0.109D+01
 Coeff:      0.597D-04-0.143D-01 0.412D-01 0.701D-01 0.126D+00-0.126D+00
 Coeff:     -0.634D+00-0.356D+00 0.804D+00 0.109D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=1.24D-04 DE=-1.40D-08 OVMax= 1.06D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.53D-07    CP:  9.96D-01  1.09D+00  1.08D+00  8.60D-01  1.47D+00
                    CP:  1.28D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
 E= -2747.58968034849     Delta-E=       -0.000000003100 Rises=F Damp=F
 DIIS: error= 1.84D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58968034849     IErMin=11 ErrMin= 1.84D-07
 ErrMax= 1.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-11 BMatP= 6.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.561D-05 0.212D-02-0.944D-02-0.140D-01 0.958D-02 0.110D+00
 Coeff-Com:  0.875D-01-0.184D+00-0.243D+00 0.278D+00 0.964D+00
 Coeff:      0.561D-05 0.212D-02-0.944D-02-0.140D-01 0.958D-02 0.110D+00
 Coeff:      0.875D-01-0.184D+00-0.243D+00 0.278D+00 0.964D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.43D-07 MaxDP=3.68D-05 DE=-3.10D-09 OVMax= 2.97D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.76D-08    CP:  9.96D-01  1.09D+00  1.08D+00  8.63D-01  1.50D+00
                    CP:  1.31D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
                    CP:  1.25D+00
 E= -2747.58968034866     Delta-E=       -0.000000000173 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58968034866     IErMin=12 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-11 BMatP= 9.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.412D-05 0.236D-02-0.805D-02-0.129D-01-0.953D-02 0.541D-01
 Coeff-Com:  0.104D+00-0.344D-01-0.180D+00-0.852D-02 0.383D+00 0.710D+00
 Coeff:     -0.412D-05 0.236D-02-0.805D-02-0.129D-01-0.953D-02 0.541D-01
 Coeff:      0.104D+00-0.344D-01-0.180D+00-0.852D-02 0.383D+00 0.710D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.01D-08 MaxDP=5.89D-06 DE=-1.73D-10 OVMax= 5.96D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.99D-08    CP:  9.96D-01  1.09D+00  1.08D+00  8.64D-01  1.51D+00
                    CP:  1.31D+00  3.00D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.29D+00  1.22D+00
 E= -2747.58968034871     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58968034871     IErMin=13 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 3.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.979D-06-0.129D-02 0.520D-02 0.788D-02-0.353D-03-0.544D-01
 Coeff-Com: -0.518D-01 0.692D-01 0.130D+00-0.945D-01-0.417D+00-0.193D+00
 Coeff-Com:  0.160D+01
 Coeff:     -0.979D-06-0.129D-02 0.520D-02 0.788D-02-0.353D-03-0.544D-01
 Coeff:     -0.518D-01 0.692D-01 0.130D+00-0.945D-01-0.417D+00-0.193D+00
 Coeff:      0.160D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.63D-08 MaxDP=8.30D-06 DE=-5.00D-11 OVMax= 7.34D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.44D-08    CP:  9.96D-01  1.09D+00  1.08D+00  8.64D-01  1.51D+00
                    CP:  1.32D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.29D+00  1.52D+00  2.05D+00
 E= -2747.58968034875     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58968034875     IErMin=14 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 1.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.397D-05-0.298D-02 0.104D-01 0.165D-01 0.103D-01-0.757D-01
 Coeff-Com: -0.131D+00 0.643D-01 0.236D+00-0.274D-01-0.566D+00-0.841D+00
 Coeff-Com:  0.650D+00 0.166D+01
 Coeff:      0.397D-05-0.298D-02 0.104D-01 0.165D-01 0.103D-01-0.757D-01
 Coeff:     -0.131D+00 0.643D-01 0.236D+00-0.274D-01-0.566D+00-0.841D+00
 Coeff:      0.650D+00 0.166D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=2.00D-05 DE=-3.91D-11 OVMax= 1.24D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.39D-08    CP:  9.96D-01  1.09D+00  1.08D+00  8.64D-01  1.50D+00
                    CP:  1.34D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.26D+00  2.05D+00  3.00D+00  2.69D+00
 E= -2747.58968034891     Delta-E=       -0.000000000161 Rises=F Damp=F
 DIIS: error= 5.87D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58968034891     IErMin=15 ErrMin= 5.87D-08
 ErrMax= 5.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-12 BMatP= 1.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.377D-05-0.116D-02 0.343D-02 0.588D-02 0.850D-02-0.101D-01
 Coeff-Com: -0.585D-01-0.898D-02 0.702D-01 0.593D-01-0.867D-01-0.466D+00
 Coeff-Com: -0.791D+00 0.121D+01 0.107D+01
 Coeff:      0.377D-05-0.116D-02 0.343D-02 0.588D-02 0.850D-02-0.101D-01
 Coeff:     -0.585D-01-0.898D-02 0.702D-01 0.593D-01-0.867D-01-0.466D+00
 Coeff:     -0.791D+00 0.121D+01 0.107D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=1.68D-05 DE=-1.61D-10 OVMax= 1.15D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.53D-08    CP:  9.96D-01  1.09D+00  1.08D+00  8.65D-01  1.50D+00
                    CP:  1.36D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.23D+00  2.51D+00  3.00D+00  3.00D+00  2.05D+00
 E= -2747.58968034887     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 1.80D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58968034891     IErMin=16 ErrMin= 1.80D-08
 ErrMax= 1.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-13 BMatP= 6.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.430D-06 0.649D-03-0.238D-02-0.369D-02-0.116D-02 0.204D-01
 Coeff-Com:  0.255D-01-0.207D-01-0.543D-01 0.215D-01 0.145D+00 0.151D+00
 Coeff-Com: -0.345D+00-0.231D+00 0.189D+00 0.111D+01
 Coeff:     -0.430D-06 0.649D-03-0.238D-02-0.369D-02-0.116D-02 0.204D-01
 Coeff:      0.255D-01-0.207D-01-0.543D-01 0.215D-01 0.145D+00 0.151D+00
 Coeff:     -0.345D+00-0.231D+00 0.189D+00 0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.45D-08 MaxDP=5.05D-06 DE= 4.64D-11 OVMax= 3.81D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  9.96D-01  1.09D+00  1.08D+00  8.65D-01  1.50D+00
                    CP:  1.36D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.23D+00  2.62D+00  3.00D+00  3.00D+00  2.40D+00
                    CP:  1.37D+00
 E= -2747.58968034883     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 4.31D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2747.58968034891     IErMin=17 ErrMin= 4.31D-09
 ErrMax= 4.31D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-14 BMatP= 6.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.471D-06 0.282D-03-0.956D-03-0.152D-02-0.122D-02 0.658D-02
 Coeff-Com:  0.112D-01-0.318D-02-0.216D-01 0.677D-03 0.456D-01 0.815D-01
 Coeff-Com: -0.170D-01-0.170D+00-0.512D-01 0.295D+00 0.826D+00
 Coeff:     -0.471D-06 0.282D-03-0.956D-03-0.152D-02-0.122D-02 0.658D-02
 Coeff:      0.112D-01-0.318D-02-0.216D-01 0.677D-03 0.456D-01 0.815D-01
 Coeff:     -0.170D-01-0.170D+00-0.512D-01 0.295D+00 0.826D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.35D-09 MaxDP=1.46D-06 DE= 3.64D-11 OVMax= 3.75D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.68D-09    CP:  9.96D-01  1.09D+00  1.08D+00  8.65D-01  1.50D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.23D+00  2.63D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.41D+00  1.21D+00
 E= -2747.58968034890     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 3.61D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=15 EnMin= -2747.58968034891     IErMin=18 ErrMin= 3.61D-09
 ErrMax= 3.61D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-14 BMatP= 9.65D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-07-0.109D-03 0.406D-03 0.637D-03 0.168D-04-0.353D-02
 Coeff-Com: -0.470D-02 0.514D-02 0.866D-02-0.455D-02-0.269D-01-0.235D-01
 Coeff-Com:  0.773D-01 0.295D-01-0.522D-01-0.208D+00 0.928D-01 0.111D+01
 Coeff:      0.313D-07-0.109D-03 0.406D-03 0.637D-03 0.168D-04-0.353D-02
 Coeff:     -0.470D-02 0.514D-02 0.866D-02-0.455D-02-0.269D-01-0.235D-01
 Coeff:      0.773D-01 0.295D-01-0.522D-01-0.208D+00 0.928D-01 0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.77D-09 MaxDP=1.04D-06 DE=-6.55D-11 OVMax= 1.21D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.48D-09    CP:  9.96D-01  1.09D+00  1.08D+00  8.65D-01  1.50D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.22D+00  2.64D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.43D+00  1.36D+00  1.57D+00
 E= -2747.58968034885     Delta-E=        0.000000000048 Rises=F Damp=F
 DIIS: error= 3.50D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=15 EnMin= -2747.58968034891     IErMin=19 ErrMin= 3.50D-09
 ErrMax= 3.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-15 BMatP= 2.54D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.94D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.94D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.05D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.37D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.146D-05-0.879D-04-0.314D-04 0.109D-03 0.344D-03-0.235D-03
 Coeff-Com: -0.183D-02-0.488D-02-0.120D-03 0.148D-01 0.296D-02-0.379D-01
 Coeff-Com: -0.119D+00 0.889D-01 0.106D+01
 Coeff:      0.146D-05-0.879D-04-0.314D-04 0.109D-03 0.344D-03-0.235D-03
 Coeff:     -0.183D-02-0.488D-02-0.120D-03 0.148D-01 0.296D-02-0.379D-01
 Coeff:     -0.119D+00 0.889D-01 0.106D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.76D-09 MaxDP=2.78D-07 DE= 4.82D-11 OVMax= 5.71D-08

 Error on total polarization charges =  0.01461
 SCF Done:  E(UBHandHLYP) =  -2747.58968035     A.U. after   19 cycles
            NFock= 19  Conv=0.28D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739181521641D+03 PE=-9.666350435333D+03 EE= 2.599951336336D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Wed Jul 28 18:05:25 2021, MaxMem=  4294967296 cpu:      2429.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.19324750D+03


 **** Warning!!: The largest beta MO coefficient is  0.19772055D+03

 Leave Link  801 at Wed Jul 28 18:05:25 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 18:05:26 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 18:05:26 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 18:09:24 2021, MaxMem=  4294967296 cpu:      3763.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.78D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.63D+00 4.86D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.13D-01 1.99D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.48D-03 7.53D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.91D-05 5.79D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.37D-07 3.97D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.10D-09 5.35D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.89D-11 5.73D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.93D-13 4.46D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.78D-15 3.58D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.68D-15 6.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.85 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 18:25:43 2021, MaxMem=  4294967296 cpu:     15619.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Wed Jul 28 18:25:51 2021, MaxMem=  4294967296 cpu:       131.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 18:25:51 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 18:29:17 2021, MaxMem=  4294967296 cpu:      3258.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.26923452D+00-3.33125264D+00-5.84583223D-01
 Polarizability= 1.67725650D+02-2.24298387D-02 1.59777981D+02
                 6.25510197D+00 3.26390318D+00 1.37050362D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000008    0.000005723    0.000005102
      2        6           0.000002375    0.000003290    0.000013992
      3        1           0.000002493    0.000001390   -0.000000566
      4        1          -0.000003778    0.000002724    0.000008459
      5        1           0.000006066    0.000009730    0.000008936
      6        6           0.000004748    0.000013321    0.000008800
      7        7          -0.000014498    0.000003317    0.000017985
      8        1           0.000001049    0.000015184    0.000023141
      9        1          -0.000012903    0.000003959    0.000019999
     10        1          -0.000011267   -0.000001677    0.000009571
     11        8           0.000012103    0.000018713    0.000012618
     12        1           0.000006993    0.000023710    0.000005005
     13        8           0.000008032    0.000007853    0.000004645
     14        1          -0.000001662   -0.000015105   -0.000012562
     15        8          -0.000006085   -0.000008442   -0.000002819
     16        1           0.000006314    0.000003442   -0.000009320
     17        6           0.000000480   -0.000016067   -0.000010085
     18        6          -0.000002059   -0.000013971   -0.000014891
     19        6           0.000008074   -0.000009363   -0.000021161
     20        8           0.000002728   -0.000012888   -0.000016498
     21        1           0.000005422   -0.000007032   -0.000019181
     22        1          -0.000000231   -0.000013534   -0.000030327
     23        1          -0.000006677   -0.000004855    0.000001123
     24        7           0.000000902   -0.000002687    0.000000840
     25        1           0.000002477    0.000002944    0.000000967
     26        1           0.000008685   -0.000012481   -0.000022171
     27       29          -0.000006524    0.000004817    0.000001815
     28       17          -0.000013249   -0.000002014    0.000016584
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000030327 RMS     0.000010789
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Wed Jul 28 18:29:17 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000019852 RMS     0.000004206
 Search for a local minimum.
 Step number   2 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .42060D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.42D-06 DEPred=-6.66D-08 R=-3.63D+01
 Trust test=-3.63D+01 RLast= 4.34D-02 DXMaxT set to 1.50D-01
 ITU= -1  0
     Eigenvalues ---   -0.00052   0.00095   0.00246   0.00258   0.00311
     Eigenvalues ---    0.00319   0.00496   0.01028   0.01234   0.01290
     Eigenvalues ---    0.01517   0.02794   0.02955   0.03191   0.03239
     Eigenvalues ---    0.03760   0.04010   0.04122   0.04348   0.04525
     Eigenvalues ---    0.04689   0.04751   0.04852   0.04882   0.04991
     Eigenvalues ---    0.04998   0.05352   0.05760   0.05788   0.05926
     Eigenvalues ---    0.07197   0.07380   0.08019   0.08841   0.09360
     Eigenvalues ---    0.09784   0.12300   0.13038   0.13292   0.13709
     Eigenvalues ---    0.13853   0.14679   0.15992   0.16348   0.16802
     Eigenvalues ---    0.17366   0.17811   0.18095   0.20248   0.21282
     Eigenvalues ---    0.24377   0.24444   0.25198   0.29335   0.30383
     Eigenvalues ---    0.32127   0.32698   0.34363   0.35639   0.35954
     Eigenvalues ---    0.36093   0.36216   0.36335   0.36379   0.36744
     Eigenvalues ---    0.37015   0.37076   0.47104   0.47454   0.47583
     Eigenvalues ---    0.48050   0.49079   0.51226   0.55590   0.55956
     Eigenvalues ---    0.72200   0.83559   0.90814
 Eigenvalue     1 is  -5.15D-04 should be greater than     0.000000 Eigenvector:
                          D61       D40       D59       D60       D55
   1                   -0.24889   0.24774  -0.24663  -0.24423  -0.24365
                          D53       D38       D54       D41       D39
   1                   -0.24139   0.24097  -0.23899   0.22895   0.22218
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-5.15376036D-04 EMin=-5.15373056D-04
 I=     1 Eig=   -5.15D-04 Dot1=  3.61D-07
 I=     1 Stepn=  3.75D-01 RXN=   3.75D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  3.61D-07.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  3.75D-01 in eigenvector direction(s).  Step.Grad=  8.19D-08.
 Quintic linear search produced a step of -0.95716.
 Iteration  1 RMS(Cart)=  0.06798796 RMS(Int)=  0.00130344
 Iteration  2 RMS(Cart)=  0.00269295 RMS(Int)=  0.00016215
 Iteration  3 RMS(Cart)=  0.00000242 RMS(Int)=  0.00016214
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00016214
 ITry= 1 IFail=0 DXMaxC= 3.04D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88893   0.00000   0.00000   0.00008   0.00008   2.88901
    R2        2.04927   0.00000   0.00003  -0.00039  -0.00036   2.04891
    R3        2.05054   0.00000  -0.00001   0.00013   0.00012   2.05066
    R4        2.04941   0.00000   0.00000   0.00009   0.00008   2.04950
    R5        2.86788   0.00001  -0.00002  -0.00004  -0.00006   2.86782
    R6        2.78121   0.00000  -0.00003  -0.00017  -0.00019   2.78101
    R7        2.05321   0.00000  -0.00001   0.00007   0.00005   2.05326
    R8        2.48140   0.00000  -0.00003   0.00083   0.00080   2.48220
    R9        2.28788   0.00000   0.00001  -0.00052  -0.00051   2.28737
   R10        1.90988   0.00000   0.00000  -0.00001  -0.00002   1.90987
   R11        1.90969   0.00000   0.00000   0.00003   0.00003   1.90972
   R12        3.84197   0.00000  -0.00002   0.00108   0.00106   3.84302
   R13        1.81380  -0.00001   0.00001   0.00007   0.00007   1.81388
   R14        2.05583   0.00000  -0.00008   0.00076   0.00068   2.05651
   R15        2.30325   0.00000   0.00001   0.00005   0.00021   2.30347
   R16        3.88729   0.00001  -0.00070   0.00145   0.00092   3.88820
   R17        2.05211  -0.00001   0.00007  -0.00091  -0.00084   2.05127
   R18        2.86558  -0.00001   0.00003  -0.00065  -0.00064   2.86494
   R19        2.88311   0.00000   0.00017  -0.00224  -0.00207   2.88104
   R20        2.78073   0.00000   0.00015  -0.00146  -0.00151   2.77923
   R21        2.46276  -0.00001   0.00004  -0.00073  -0.00069   2.46208
   R22        2.04887   0.00000   0.00001  -0.00010  -0.00009   2.04878
   R23        2.05013   0.00000  -0.00007   0.00077   0.00070   2.05083
   R24        1.81341   0.00000   0.00001   0.00001   0.00002   1.81343
   R25        1.90723   0.00000  -0.00001   0.00011   0.00010   1.90733
   R26        1.91199   0.00000  -0.00009   0.00066   0.00057   1.91256
   R27        3.83081   0.00000   0.00012   0.00037   0.00038   3.83119
   R28        4.31710   0.00000   0.00024  -0.00136  -0.00113   4.31597
    A1        1.93380   0.00000   0.00001  -0.00014  -0.00013   1.93367
    A2        1.90566   0.00000   0.00010  -0.00094  -0.00085   1.90481
    A3        1.93755   0.00000  -0.00010   0.00078   0.00068   1.93823
    A4        1.90308   0.00000  -0.00003   0.00038   0.00035   1.90343
    A5        1.90134   0.00000  -0.00002   0.00020   0.00019   1.90153
    A6        1.88138   0.00000   0.00004  -0.00028  -0.00024   1.88114
    A7        1.91837   0.00001  -0.00035   0.00339   0.00304   1.92141
    A8        1.94034   0.00000   0.00002   0.00008   0.00010   1.94044
    A9        1.90601   0.00000   0.00007  -0.00095  -0.00088   1.90514
   A10        1.89038   0.00000   0.00004   0.00003   0.00007   1.89045
   A11        1.89212   0.00000   0.00019  -0.00220  -0.00202   1.89010
   A12        1.91598   0.00000   0.00004  -0.00040  -0.00037   1.91562
   A13        2.06083   0.00002   0.00005  -0.00190  -0.00184   2.05899
   A14        2.13776  -0.00001  -0.00008   0.00147   0.00139   2.13915
   A15        2.08402  -0.00001   0.00002   0.00051   0.00053   2.08455
   A16        1.92395   0.00000   0.00001  -0.00013  -0.00012   1.92382
   A17        1.91546   0.00000  -0.00002   0.00020   0.00019   1.91565
   A18        2.00031   0.00001  -0.00009   0.00285   0.00276   2.00306
   A19        1.84983   0.00000   0.00007  -0.00038  -0.00031   1.84952
   A20        1.82431  -0.00001   0.00015  -0.00215  -0.00201   1.82230
   A21        1.94223   0.00000  -0.00010  -0.00072  -0.00082   1.94141
   A22        1.98603   0.00001  -0.00001  -0.00062  -0.00063   1.98540
   A23        2.01054   0.00000   0.00011   0.00029  -0.00015   2.01039
   A24        1.84430   0.00000   0.00056  -0.00621  -0.00556   1.83874
   A25        1.90953   0.00000   0.00011  -0.00259  -0.00260   1.90693
   A26        1.88919   0.00000   0.00040  -0.00424  -0.00377   1.88542
   A27        1.97500   0.00000  -0.00081   0.00828   0.00774   1.98274
   A28        1.87915   0.00000   0.00032  -0.00308  -0.00342   1.87574
   A29        1.96128   0.00000  -0.00047   0.00659   0.00637   1.96765
   A30        2.12491   0.00000   0.00028  -0.00304  -0.00331   2.12160
   A31        2.06911   0.00001  -0.00016   0.00170   0.00180   2.07091
   A32        2.08894  -0.00001  -0.00011   0.00121   0.00136   2.09030
   A33        1.93829   0.00000  -0.00029   0.00370   0.00341   1.94170
   A34        1.90080   0.00000   0.00022  -0.00177  -0.00155   1.89925
   A35        1.89587   0.00000  -0.00010   0.00158   0.00147   1.89735
   A36        1.89930   0.00001  -0.00005   0.00111   0.00106   1.90036
   A37        1.95777   0.00000  -0.00009  -0.00126  -0.00136   1.95642
   A38        1.86987   0.00000   0.00035  -0.00368  -0.00333   1.86654
   A39        1.99064  -0.00001   0.00027  -0.00326  -0.00298   1.98766
   A40        1.93112   0.00000   0.00008  -0.00107  -0.00066   1.93045
   A41        1.92229   0.00000   0.00017  -0.00015   0.00021   1.92250
   A42        1.98903   0.00000   0.00042  -0.00485  -0.00538   1.98365
   A43        1.85224   0.00000  -0.00010  -0.00013  -0.00035   1.85189
   A44        1.91187   0.00000  -0.00099   0.00275   0.00208   1.91395
   A45        1.85079   0.00000   0.00040   0.00397   0.00464   1.85543
   A46        1.61059   0.00001  -0.00019  -0.00132  -0.00155   1.60904
   A47        1.64627  -0.00001   0.00003  -0.00340  -0.00350   1.64277
   A48        1.40079   0.00000   0.00037  -0.00283  -0.00250   1.39830
   A49        2.68024   0.00000  -0.00166   0.03969   0.03794   2.71819
   A50        1.66468   0.00000  -0.00024  -0.00307  -0.00251   1.66217
   A51        3.01138   0.00001   0.00018  -0.00415  -0.00404   3.00734
   A52        3.26185  -0.00001  -0.00032  -0.01873  -0.01907   3.24278
    D1       -1.09840   0.00000   0.00028  -0.00386  -0.00358  -1.10198
    D2        0.99445   0.00000   0.00011  -0.00154  -0.00143   0.99302
    D3        3.11115   0.00000   0.00021  -0.00262  -0.00240   3.10875
    D4        3.08849   0.00000   0.00025  -0.00363  -0.00339   3.08511
    D5       -1.10184   0.00000   0.00008  -0.00131  -0.00123  -1.10307
    D6        1.01486   0.00000   0.00019  -0.00239  -0.00221   1.01266
    D7        1.01670   0.00000   0.00020  -0.00316  -0.00297   1.01373
    D8        3.10955   0.00000   0.00003  -0.00085  -0.00082   3.10873
    D9       -1.05693   0.00000   0.00013  -0.00192  -0.00179  -1.05873
   D10       -1.31930   0.00000  -0.00114   0.00839   0.00726  -1.31204
   D11        1.78582   0.00000  -0.00139   0.01103   0.00964   1.79546
   D12        2.84092   0.00000  -0.00097   0.00619   0.00522   2.84614
   D13       -0.33715   0.00000  -0.00122   0.00883   0.00761  -0.32954
   D14        0.76285   0.00000  -0.00114   0.00789   0.00675   0.76960
   D15       -2.41522   0.00000  -0.00139   0.01053   0.00914  -2.40608
   D16        2.57123   0.00000   0.00017  -0.00204  -0.00187   2.56936
   D17        0.54015   0.00000   0.00009  -0.00162  -0.00153   0.53862
   D18       -1.65996  -0.00001   0.00030  -0.00302  -0.00272  -1.66268
   D19       -1.60255   0.00000  -0.00023   0.00223   0.00200  -1.60055
   D20        2.64954   0.00000  -0.00031   0.00265   0.00234   2.65189
   D21        0.44944   0.00000  -0.00009   0.00125   0.00115   0.45059
   D22        0.46038   0.00000   0.00004  -0.00063  -0.00060   0.45979
   D23       -1.57071   0.00000  -0.00004  -0.00021  -0.00025  -1.57096
   D24        2.51237   0.00000   0.00017  -0.00162  -0.00145   2.51093
   D25       -0.09529   0.00000   0.00009  -0.00104  -0.00095  -0.09625
   D26        3.08162   0.00000   0.00033  -0.00362  -0.00329   3.07834
   D27        1.31757   0.00000   0.00358  -0.03809  -0.03445   1.28312
   D28       -2.27106   0.00000   0.00182   0.00175   0.00352  -2.26755
   D29       -2.85773   0.00000   0.00364  -0.03810  -0.03440  -2.89213
   D30       -0.16317   0.00000   0.00189   0.00174   0.00356  -0.15961
   D31       -0.86857   0.00000   0.00376  -0.04004  -0.03622  -0.90480
   D32        1.82598   0.00000   0.00200  -0.00021   0.00174   1.82772
   D33        0.04339   0.00000   0.00327  -0.04044  -0.03718   0.00621
   D34       -3.07543   0.00000   0.00270  -0.03346  -0.03077  -3.10620
   D35        3.14139  -0.00001   0.00138  -0.02672  -0.02526   3.11613
   D36       -0.12046   0.00000   0.00170  -0.00799  -0.00619  -0.12665
   D37        1.31832   0.00000   0.00262  -0.03830  -0.03607   1.28225
   D38       -1.91880   0.00000  -0.00893   0.09036   0.08150  -1.83730
   D39        1.19977   0.00000  -0.00835   0.08332   0.07502   1.27479
   D40        2.27533   0.00001  -0.00897   0.09290   0.08396   2.35929
   D41       -0.88929   0.00000  -0.00839   0.08586   0.07748  -0.81181
   D42        0.09712   0.00000  -0.00805   0.08105   0.07296   0.17008
   D43       -3.06750   0.00000  -0.00747   0.07400   0.06648  -3.00102
   D44       -3.08433   0.00000  -0.00294   0.02638   0.02343  -3.06090
   D45        1.10669   0.00000  -0.00300   0.02557   0.02257   1.12925
   D46       -0.95912   0.00000  -0.00334   0.03018   0.02683  -0.93229
   D47       -1.03308   0.00000  -0.00266   0.02201   0.01952  -1.01356
   D48       -3.12524   0.00000  -0.00272   0.02120   0.01865  -3.10659
   D49        1.09214   0.00000  -0.00307   0.02581   0.02292   1.11505
   D50        1.09991   0.00000  -0.00321   0.02923   0.02584   1.12575
   D51       -0.99226   0.00000  -0.00327   0.02842   0.02497  -0.96728
   D52       -3.05806   0.00000  -0.00361   0.03303   0.02924  -3.02883
   D53       -0.36639   0.00000   0.01073  -0.09052  -0.07978  -0.44617
   D54       -2.40878   0.00000   0.01069  -0.08962  -0.07907  -2.48785
   D55        1.79713   0.00000   0.00978  -0.09137  -0.08158   1.71555
   D56       -2.35248   0.00000   0.00972  -0.07966  -0.06980  -2.42229
   D57        1.88832   0.00000   0.00968  -0.07876  -0.06910   1.81922
   D58       -0.18896   0.00000   0.00877  -0.08051  -0.07160  -0.26057
   D59        1.74428   0.00000   0.01084  -0.09248  -0.08158   1.66270
   D60       -0.29810   0.00000   0.01081  -0.09159  -0.08088  -0.37898
   D61       -2.37538   0.00000   0.00990  -0.09333  -0.08338  -2.45876
   D62        3.12745   0.00000  -0.00094   0.01557   0.01461  -3.14113
   D63        0.00815   0.00000  -0.00150   0.02245   0.02097   0.02912
   D64        0.17164   0.00000  -0.00613   0.05278   0.04648   0.21812
   D65       -2.51075   0.00000  -0.00443   0.01116   0.00666  -2.50409
   D66        2.34551   0.00000  -0.00650   0.04994   0.04328   2.38878
   D67       -0.33688   0.00000  -0.00480   0.00833   0.00345  -0.33343
   D68       -1.94583   0.00000  -0.00688   0.05315   0.04628  -1.89955
   D69        1.65497   0.00000  -0.00518   0.01154   0.00645   1.66142
         Item               Value     Threshold  Converged?
 Maximum Force            0.000020     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.304148     0.001800     NO 
 RMS     Displacement     0.067768     0.001200     NO 
 Predicted change in Energy=-3.112455D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 18:29:17 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.289217   -2.124634    1.099312
      2          6           0        2.563903   -0.764408    0.457788
      3          1           0        1.230307   -2.356060    1.072383
      4          1           0        2.621349   -2.104410    2.132201
      5          1           0        2.834893   -2.912292    0.591302
      6          6           0        2.180624   -0.793561   -1.010308
      7          7           0        1.790318    0.300121    1.116645
      8          1           0        3.625599   -0.544583    0.528810
      9          1           0        2.309180    1.167345    1.105156
     10          1           0        1.654355    0.070358    2.091325
     11          8           0        2.978240   -1.422806   -1.842899
     12          1           0        3.788239   -1.740031   -1.437184
     13          8           0        1.160580   -0.292895   -1.427410
     14          1           0       -3.407692    0.430141    0.439370
     15          8           0       -0.852887   -0.983074    0.879905
     16          1           0       -2.985601   -1.279367   -2.057611
     17          6           0       -2.754972   -0.088263   -0.260286
     18          6           0       -2.022453   -1.125821    0.567563
     19          6           0       -3.595053   -0.685650   -1.383558
     20          8           0       -2.656768   -2.183390    0.987886
     21          1           0       -4.053988    0.120225   -1.945134
     22          1           0       -3.571786   -2.226873    0.701994
     23          1           0       -2.110586    1.816407   -0.688730
     24          7           0       -1.755094    0.873636   -0.748097
     25          1           0       -1.560726    0.708025   -1.727437
     26          1           0       -4.400852   -1.306206   -1.004919
     27         29           0        0.025548    0.754224    0.213833
     28         17           0        0.432238    3.001368    0.179180
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528797   0.000000
     3  H    1.084239   2.165540   0.000000
     4  H    1.085163   2.145359   1.766788   0.000000
     5  H    1.084547   2.169025   1.765086   1.752896   0.000000
     6  C    2.496806   1.517583   2.771661   3.433355   2.735369
     7  N    2.475608   1.471648   2.714934   2.739295   3.418585
     8  H    2.146614   1.086539   3.051941   2.452028   2.497032
     9  H    3.292044   2.053203   3.685027   3.443349   4.145342
    10  H    2.491009   2.047573   2.665627   2.380413   3.541178
    11  O    3.102244   2.428646   3.524926   4.048873   2.857351
    12  H    2.971329   2.457998   3.635992   3.772918   2.529392
    13  O    3.318646   2.397000   3.241987   4.252795   3.706719
    14  H    6.278309   6.089929   5.447445   6.755661   7.082712
    15  O    3.350241   3.449703   2.502366   3.859528   4.171917
    16  H    6.205186   6.114687   5.360038   7.047915   6.600101
    17  C    5.607062   5.409550   4.775076   6.220423   6.320358
    18  C    4.457677   4.601883   3.514083   4.997062   5.175505
    19  C    6.546751   6.428802   5.666217   7.281284   7.085352
    20  O    4.947588   5.435984   3.891825   5.401315   5.554000
    21  H    7.385410   7.095991   6.569716   8.132268   7.942691
    22  H    5.875344   6.312299   4.818088   6.357311   6.444190
    23  H    6.171480   5.461315   5.627839   6.761780   6.961095
    24  N    5.362741   4.774000   4.760011   6.026452   6.098788
    25  H    5.553064   4.894469   5.001746   6.347940   6.148553
    26  H    7.060781   7.137287   6.093220   7.732396   7.581783
    27  Cu   3.767770   2.967996   3.444186   4.311624   4.634462
    28  Cl   5.529096   4.336206   5.489696   5.888588   6.396403
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.423305   0.000000
     8  H    2.125754   2.104123   0.000000
     9  H    2.887364   1.010657   2.235136   0.000000
    10  H    3.262429   1.010582   2.589480   1.613909   0.000000
    11  O    1.313525   3.624712   2.610624   3.980899   4.411386
    12  H    1.913754   3.830921   2.306660   4.135692   4.503481
    13  O    1.210426   2.687091   3.156971   3.140935   3.571731
    14  H    5.901550   5.243559   7.101075   5.802531   5.336921
    15  O    3.579247   2.947739   4.513577   3.830627   2.977166
    16  H    5.293650   5.948116   7.137047   6.635073   6.369036
    17  C    5.041833   4.765127   6.445354   5.393201   4.999740
    18  C    4.501769   4.107557   5.678013   4.930584   4.155913
    19  C    5.788731   6.018719   7.470935   6.669877   6.340556
    20  O    5.415234   5.095191   6.508808   5.991812   4.988261
    21  H    6.370188   6.600209   8.095581   7.133767   6.991471
    22  H    6.170623   5.942204   7.393406   6.802134   5.875378
    23  H    5.032875   4.558021   6.321432   4.813901   4.995215
    24  N    4.282310   4.046743   5.709089   4.476509   4.509093
    25  H    4.094720   4.414145   5.792896   4.817751   5.032524
    26  H    6.601414   6.738836   8.207089   7.456232   6.938818
    27  Cu   2.922073   2.033640   3.840114   2.485981   2.577918
    28  Cl   4.344332   3.165432   4.784722   2.782801   3.706843
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959862   0.000000
    13  O    2.180188   2.999815   0.000000
    14  H    7.030099   7.746775   4.987661   0.000000
    15  O    4.720652   5.242322   3.139124   2.952673   0.000000
    16  H    5.969428   6.817774   4.308259   3.055404   3.642150
    17  C    6.095522   6.850331   4.090917   1.088258   2.391369
    18  C    5.559268   6.177411   3.847777   2.087184   1.218942
    19  C    6.630428   7.458391   4.772026   2.145497   3.568081
    20  O    6.351783   6.900409   4.896915   2.774041   2.169425
    21  H    7.200252   8.075834   5.256465   2.489901   4.409667
    22  H    7.072895   7.680044   5.538044   2.675000   2.995180
    23  H    6.141723   6.928533   3.961734   2.208354   3.446667
    24  N    5.373703   6.167223   3.213007   2.082750   2.629019
    25  H    5.015574   5.889707   2.915023   2.860691   3.187331
    26  H    7.427436   8.211959   5.668759   2.467233   4.030513
    27  Cu   4.205710   4.806767   2.253538   3.455869   2.057547
    28  Cl   5.490377   6.029613   3.736814   4.628603   4.244801
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.168478   0.000000
    18  C    2.800494   1.516061   0.000000
    19  C    1.085486   1.524581   2.544345   0.000000
    20  O    3.193813   2.440724   1.302874   2.957592   0.000000
    21  H    1.764358   2.137668   3.463150   1.084169   3.982647
    22  H    2.976038   2.483309   1.905472   2.593345   0.959627
    23  H    3.496184   2.055862   3.200428   2.991106   4.371239
    24  N    2.804353   1.470703   2.408374   2.494119   3.629334
    25  H    2.467592   2.052518   2.973752   2.489793   4.115163
    26  H    1.764035   2.178712   2.856925   1.085251   2.789723
    27  Cu   4.285086   2.943784   2.802499   4.211133   4.052598
    28  Cl   5.916886   4.460634   4.817679   5.679377   6.089144
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.570529   0.000000
    23  H    2.869215   4.518555   0.000000
    24  N    2.699155   3.875086   1.009315   0.000000
    25  H    2.570848   4.308146   1.615479   1.012083   0.000000
    26  H    1.743280   2.109154   3.885358   3.437689   3.556048
    27  Cu   4.658938   4.697452   2.550671   2.027376   2.507374
    28  Cl   5.739331   6.606062   2.936555   3.189280   3.586992
                   26         27         28
    26  H    0.000000
    27  Cu   5.032270   0.000000
    28  Cl   6.581492   2.283912   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.84D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.305397   -2.118891   -1.054506
      2          6           0       -2.564677   -0.748165   -0.429122
      3          1           0       -1.247246   -2.354825   -1.039518
      4          1           0       -2.652428   -2.112229   -2.082662
      5          1           0       -2.847118   -2.896488   -0.527131
      6          6           0       -2.160214   -0.757629    1.033538
      7          7           0       -1.796039    0.303003   -1.114681
      8          1           0       -3.626307   -0.524464   -0.487984
      9          1           0       -2.310822    1.172708   -1.108420
     10          1           0       -1.675293    0.058380   -2.087746
     11          8           0       -2.948419   -1.370912    1.886747
     12          1           0       -3.765636   -1.690262    1.497508
     13          8           0       -1.131996   -0.255669    1.428425
     14          1           0        3.411800    0.418719   -0.514736
     15          8           0        0.844605   -0.988881   -0.897419
     16          1           0        3.018492   -1.252106    2.012940
     17          6           0        2.767032   -0.086354    0.201839
     18          6           0        2.017946   -1.132487   -0.599983
     19          6           0        3.620705   -0.671153    1.321482
     20          8           0        2.641375   -2.199031   -1.013867
     21          1           0        4.091336    0.140703    1.864454
     22          1           0        3.560254   -2.242587   -0.740648
     23          1           0        2.137414    1.827357    0.611544
     24          7           0        1.778639    0.887219    0.689896
     25          1           0        1.597805    0.736854    1.674275
     26          1           0        4.418146   -1.300924    0.940370
     27         29           0       -0.016322    0.762041   -0.244288
     28         17           0       -0.412480    3.011320   -0.236764
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6010968      0.4095081      0.3122078
 Leave Link  202 at Wed Jul 28 18:29:17 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.9756920361 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2143
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.76D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     131
 GePol: Fraction of low-weight points (<1% of avg)   =       6.11%
 GePol: Cavity surface area                          =    288.708 Ang**2
 GePol: Cavity volume                                =    302.513 Ang**3
 Leave Link  301 at Wed Jul 28 18:29:17 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.90D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.58D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 18:29:19 2021, MaxMem=  4294967296 cpu:        23.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 18:29:19 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-46066.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999962    0.006280   -0.004735    0.003658 Ang=   0.99 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999967    0.006137   -0.004190    0.003275 Ang=   0.93 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.28D-02
 Max alpha theta=  0.192 degrees.
 Max  beta theta=  0.193 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Wed Jul 28 18:29:20 2021, MaxMem=  4294967296 cpu:        16.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13777347.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2143.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.76D-15 for   1064    982.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2143.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.00D-10 for   2097   1895.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.66D-15 for    241.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.19D-15 for   1906    123.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for   2058.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.56D-16 for   2120    410.
 E= -2747.58001284509    
 DIIS: error= 1.11D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58001284509     IErMin= 1 ErrMin= 1.11D-02
 ErrMax= 1.11D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 1.01D-01
 IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.313 Goal=   None    Shift=    0.000
 Gap=   226.022 Goal=   None    Shift=    0.000
 GapD=  102.313 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=2.14D-03 MaxDP=1.81D-01              OVMax= 2.19D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.05D-03    CP:  9.97D-01
 E= -2747.58434641279     Delta-E=       -0.004333567700 Rises=F Damp=T
 DIIS: error= 5.58D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58434641279     IErMin= 2 ErrMin= 5.58D-03
 ErrMax= 5.58D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-02 BMatP= 1.01D-01
 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.58D-02
 Coeff-Com: -0.105D+01 0.205D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.991D+00 0.199D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.33D-03 MaxDP=1.16D-01 DE=-4.33D-03 OVMax= 5.67D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.55D-04    CP:  9.94D-01  2.21D+00
 E= -2747.58968252090     Delta-E=       -0.005336108114 Rises=F Damp=F
 DIIS: error= 1.58D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58968252090     IErMin= 3 ErrMin= 1.58D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 2.68D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
 Coeff-Com: -0.260D+00 0.496D+00 0.763D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.259D+00 0.496D+00 0.763D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.61D-04 MaxDP=2.93D-02 DE=-5.34D-03 OVMax= 2.32D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.22D-04    CP:  9.95D-01  2.23D+00  1.15D+00
 E= -2747.58971571618     Delta-E=       -0.000033195273 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58971571618     IErMin= 4 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.91D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com:  0.131D+00-0.262D+00 0.434D+00 0.697D+00
 Coeff-En:   0.000D+00 0.000D+00 0.152D+00 0.848D+00
 Coeff:      0.131D+00-0.262D+00 0.434D+00 0.697D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.64D-05 MaxDP=6.23D-03 DE=-3.32D-05 OVMax= 1.29D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.51D-05    CP:  9.95D-01  2.24D+00  1.20D+00  6.96D-01
 E= -2747.58973818178     Delta-E=       -0.000022465602 Rises=F Damp=F
 DIIS: error= 3.36D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58973818178     IErMin= 5 ErrMin= 3.36D-05
 ErrMax= 3.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 1.04D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.557D-01-0.111D+00 0.133D+00 0.250D+00 0.671D+00
 Coeff:      0.557D-01-0.111D+00 0.133D+00 0.250D+00 0.671D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.02D-05 MaxDP=2.54D-03 DE=-2.25D-05 OVMax= 3.32D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.27D-05    CP:  9.95D-01  2.24D+00  1.25D+00  7.51D-01  7.99D-01
 E= -2747.58973940324     Delta-E=       -0.000001221464 Rises=F Damp=F
 DIIS: error= 3.24D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58973940324     IErMin= 6 ErrMin= 3.24D-05
 ErrMax= 3.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-07 BMatP= 2.62D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-01 0.235D-01-0.571D-01-0.798D-01 0.229D+00 0.896D+00
 Coeff:     -0.117D-01 0.235D-01-0.571D-01-0.798D-01 0.229D+00 0.896D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.75D-05 MaxDP=2.40D-03 DE=-1.22D-06 OVMax= 4.40D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.56D-06    CP:  9.95D-01  2.24D+00  1.24D+00  7.23D-01  9.57D-01
                    CP:  1.38D+00
 E= -2747.58974034774     Delta-E=       -0.000000944493 Rises=F Damp=F
 DIIS: error= 2.73D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58974034774     IErMin= 7 ErrMin= 2.73D-05
 ErrMax= 2.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-07 BMatP= 8.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-01 0.379D-01-0.558D-01-0.946D-01-0.842D-01 0.351D+00
 Coeff-Com:  0.865D+00
 Coeff:     -0.190D-01 0.379D-01-0.558D-01-0.946D-01-0.842D-01 0.351D+00
 Coeff:      0.865D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.67D-05 MaxDP=2.55D-03 DE=-9.44D-07 OVMax= 4.27D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.29D-06    CP:  9.95D-01  2.24D+00  1.26D+00  7.49D-01  9.87D-01
                    CP:  2.06D+00  1.17D+00
 E= -2747.58974101003     Delta-E=       -0.000000662289 Rises=F Damp=F
 DIIS: error= 2.44D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58974101003     IErMin= 8 ErrMin= 2.44D-05
 ErrMax= 2.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 4.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.423D-02 0.834D-02-0.329D-02-0.121D-01-0.126D+00-0.185D+00
 Coeff-Com:  0.392D+00 0.930D+00
 Coeff:     -0.423D-02 0.834D-02-0.329D-02-0.121D-01-0.126D+00-0.185D+00
 Coeff:      0.392D+00 0.930D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.42D-05 MaxDP=1.61D-03 DE=-6.62D-07 OVMax= 4.57D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.62D-06    CP:  9.95D-01  2.24D+00  1.25D+00  7.37D-01  1.09D+00
                    CP:  2.49D+00  1.84D+00  1.52D+00
 E= -2747.58974160326     Delta-E=       -0.000000593230 Rises=F Damp=F
 DIIS: error= 2.01D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58974160326     IErMin= 9 ErrMin= 2.01D-05
 ErrMax= 2.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 2.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-01-0.534D-01 0.826D-01 0.137D+00 0.580D-01-0.625D+00
 Coeff-Com: -0.110D+01 0.464D+00 0.201D+01
 Coeff:      0.267D-01-0.534D-01 0.826D-01 0.137D+00 0.580D-01-0.625D+00
 Coeff:     -0.110D+01 0.464D+00 0.201D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.31D-05 MaxDP=6.32D-03 DE=-5.93D-07 OVMax= 1.24D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.52D-05    CP:  9.96D-01  2.24D+00  1.28D+00  7.67D-01  1.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00
 E= -2747.58974271463     Delta-E=       -0.000001111374 Rises=F Damp=F
 DIIS: error= 9.85D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58974271463     IErMin=10 ErrMin= 9.85D-06
 ErrMax= 9.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-08 BMatP= 1.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-01-0.294D-01 0.383D-01 0.681D-01 0.107D+00-0.149D+00
 Coeff-Com: -0.755D+00-0.406D+00 0.885D+00 0.123D+01
 Coeff:      0.148D-01-0.294D-01 0.383D-01 0.681D-01 0.107D+00-0.149D+00
 Coeff:     -0.755D+00-0.406D+00 0.885D+00 0.123D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.49D-05 MaxDP=5.08D-03 DE=-1.11D-06 OVMax= 1.00D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.11D-05    CP:  9.96D-01  2.24D+00  1.29D+00  7.84D-01  1.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.37D+00
 E= -2747.58974309691     Delta-E=       -0.000000382284 Rises=F Damp=F
 DIIS: error= 2.14D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58974309691     IErMin=11 ErrMin= 2.14D-06
 ErrMax= 2.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-09 BMatP= 6.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-02 0.553D-02-0.103D-01-0.160D-01 0.964D-02 0.114D+00
 Coeff-Com:  0.861D-01-0.190D+00-0.288D+00 0.281D+00 0.101D+01
 Coeff:     -0.276D-02 0.553D-02-0.103D-01-0.160D-01 0.964D-02 0.114D+00
 Coeff:      0.861D-01-0.190D+00-0.288D+00 0.281D+00 0.101D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.28D-06 MaxDP=1.32D-03 DE=-3.82D-07 OVMax= 2.60D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  9.96D-01  2.24D+00  1.30D+00  7.89D-01  1.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  1.27D+00
 E= -2747.58974312140     Delta-E=       -0.000000024484 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58974312140     IErMin=12 ErrMin= 1.26D-06
 ErrMax= 1.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 7.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-02 0.424D-02-0.665D-02-0.110D-01-0.445D-02 0.539D-01
 Coeff-Com:  0.849D-01-0.374D-01-0.176D+00 0.194D-01 0.387D+00 0.689D+00
 Coeff:     -0.212D-02 0.424D-02-0.665D-02-0.110D-01-0.445D-02 0.539D-01
 Coeff:      0.849D-01-0.374D-01-0.176D+00 0.194D-01 0.387D+00 0.689D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.15D-06 MaxDP=1.74D-04 DE=-2.45D-08 OVMax= 2.18D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.46D-07    CP:  9.96D-01  2.24D+00  1.30D+00  7.90D-01  1.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.79D+00
                    CP:  1.30D+00  1.12D+00
 E= -2747.58974312291     Delta-E=       -0.000000001516 Rises=F Damp=F
 DIIS: error= 1.13D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58974312291     IErMin=13 ErrMin= 1.13D-06
 ErrMax= 1.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-10 BMatP= 1.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-03-0.440D-03 0.107D-02 0.159D-02-0.312D-02-0.152D-01
 Coeff-Com: -0.659D-02 0.392D-01 0.296D-01-0.571D-01-0.151D+00 0.131D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.219D-03-0.440D-03 0.107D-02 0.159D-02-0.312D-02-0.152D-01
 Coeff:     -0.659D-02 0.392D-01 0.296D-01-0.571D-01-0.151D+00 0.131D+00
 Coeff:      0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.33D-07 MaxDP=1.06D-04 DE=-1.52D-09 OVMax= 2.13D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.22D-07    CP:  9.96D-01  2.24D+00  1.30D+00  7.90D-01  1.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.32D+00  1.22D+00  1.99D+00
 E= -2747.58974312430     Delta-E=       -0.000000001389 Rises=F Damp=F
 DIIS: error= 9.87D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58974312430     IErMin=14 ErrMin= 9.87D-07
 ErrMax= 9.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-10 BMatP= 7.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-02-0.315D-02 0.497D-02 0.821D-02 0.268D-02-0.412D-01
 Coeff-Com: -0.635D-01 0.358D-01 0.134D+00-0.279D-01-0.313D+00-0.470D+00
 Coeff-Com:  0.228D+00 0.150D+01
 Coeff:      0.158D-02-0.315D-02 0.497D-02 0.821D-02 0.268D-02-0.412D-01
 Coeff:     -0.635D-01 0.358D-01 0.134D+00-0.279D-01-0.313D+00-0.470D+00
 Coeff:      0.228D+00 0.150D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=1.58D-04 DE=-1.39D-09 OVMax= 3.78D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.57D-07    CP:  9.96D-01  2.24D+00  1.30D+00  7.88D-01  1.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.85D+00
                    CP:  1.36D+00  1.41D+00  3.00D+00  2.56D+00
 E= -2747.58974312636     Delta-E=       -0.000000002055 Rises=F Damp=F
 DIIS: error= 7.12D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58974312636     IErMin=15 ErrMin= 7.12D-07
 ErrMax= 7.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-10 BMatP= 5.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.768D-03-0.153D-02 0.200D-02 0.355D-02 0.539D-02-0.918D-02
 Coeff-Com: -0.352D-01-0.209D-01 0.569D-01 0.434D-01-0.441D-01-0.435D+00
 Coeff-Com: -0.958D+00 0.976D+00 0.142D+01
 Coeff:      0.768D-03-0.153D-02 0.200D-02 0.355D-02 0.539D-02-0.918D-02
 Coeff:     -0.352D-01-0.209D-01 0.569D-01 0.434D-01-0.441D-01-0.435D+00
 Coeff:     -0.958D+00 0.976D+00 0.142D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.09D-06 MaxDP=2.55D-04 DE=-2.06D-09 OVMax= 5.53D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.17D-07    CP:  9.96D-01  2.23D+00  1.30D+00  7.86D-01  1.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.90D+00
                    CP:  1.43D+00  1.71D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58974312802     Delta-E=       -0.000000001657 Rises=F Damp=F
 DIIS: error= 3.08D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58974312802     IErMin=16 ErrMin= 3.08D-07
 ErrMax= 3.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-11 BMatP= 3.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.634D-03 0.127D-02-0.209D-02-0.336D-02-0.216D-04 0.189D-01
 Coeff-Com:  0.234D-01-0.238D-01-0.532D-01 0.247D-01 0.145D+00 0.136D+00
 Coeff-Com: -0.359D+00-0.499D+00 0.319D+00 0.127D+01
 Coeff:     -0.634D-03 0.127D-02-0.209D-02-0.336D-02-0.216D-04 0.189D-01
 Coeff:      0.234D-01-0.238D-01-0.532D-01 0.247D-01 0.145D+00 0.136D+00
 Coeff:     -0.359D+00-0.499D+00 0.319D+00 0.127D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=1.71D-04 DE=-1.66D-09 OVMax= 3.41D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.47D-07    CP:  9.96D-01  2.23D+00  1.30D+00  7.85D-01  1.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.94D+00
                    CP:  1.47D+00  1.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00
 E= -2747.58974312848     Delta-E=       -0.000000000465 Rises=F Damp=F
 DIIS: error= 5.98D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58974312848     IErMin=17 ErrMin= 5.98D-08
 ErrMax= 5.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 7.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.309D-03 0.616D-03-0.933D-03-0.156D-02-0.766D-03 0.667D-02
 Coeff-Com:  0.131D-01-0.567D-02-0.229D-01 0.458D-03 0.503D-01 0.105D+00
 Coeff-Com:  0.395D-01-0.295D+00-0.123D+00 0.381D+00 0.853D+00
 Coeff:     -0.309D-03 0.616D-03-0.933D-03-0.156D-02-0.766D-03 0.667D-02
 Coeff:      0.131D-01-0.567D-02-0.229D-01 0.458D-03 0.503D-01 0.105D+00
 Coeff:      0.395D-01-0.295D+00-0.123D+00 0.381D+00 0.853D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.55D-07 MaxDP=3.20D-05 DE=-4.65D-10 OVMax= 6.02D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.66D-08    CP:  9.96D-01  2.23D+00  1.30D+00  7.85D-01  1.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.94D+00
                    CP:  1.48D+00  1.92D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00  1.20D+00
 E= -2747.58974312847     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 1.86D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58974312848     IErMin=18 ErrMin= 1.86D-08
 ErrMax= 1.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 1.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-03-0.245D-03 0.409D-03 0.652D-03-0.195D-04-0.403D-02
 Coeff-Com: -0.373D-02 0.380D-02 0.115D-01-0.618D-02-0.293D-01-0.236D-01
 Coeff-Com:  0.890D-01 0.924D-01-0.885D-01-0.262D+00 0.605D-01 0.116D+01
 Coeff:      0.123D-03-0.245D-03 0.409D-03 0.652D-03-0.195D-04-0.403D-02
 Coeff:     -0.373D-02 0.380D-02 0.115D-01-0.618D-02-0.293D-01-0.236D-01
 Coeff:      0.890D-01 0.924D-01-0.885D-01-0.262D+00 0.605D-01 0.116D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.38D-05 DE= 1.18D-11 OVMax= 1.78D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.06D-08    CP:  9.96D-01  2.23D+00  1.30D+00  7.85D-01  1.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  1.48D+00  1.93D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.00D+00  1.30D+00  1.69D+00
 E= -2747.58974312837     Delta-E=        0.000000000099 Rises=F Damp=F
 DIIS: error= 8.51D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58974312848     IErMin=19 ErrMin= 8.51D-09
 ErrMax= 8.51D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-13 BMatP= 2.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.602D-04-0.120D-03 0.187D-03 0.308D-03 0.103D-03-0.146D-02
 Coeff-Com: -0.234D-02 0.132D-02 0.469D-02-0.902D-03-0.109D-01-0.176D-01
 Coeff-Com:  0.617D-02 0.540D-01 0.376D-02-0.861D-01-0.114D+00 0.154D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.602D-04-0.120D-03 0.187D-03 0.308D-03 0.103D-03-0.146D-02
 Coeff:     -0.234D-02 0.132D-02 0.469D-02-0.902D-03-0.109D-01-0.176D-01
 Coeff:      0.617D-02 0.540D-01 0.376D-02-0.861D-01-0.114D+00 0.154D+00
 Coeff:      0.101D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.61D-08 MaxDP=4.78D-06 DE= 9.91D-11 OVMax= 3.64D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.75D-09    CP:  9.96D-01  2.23D+00  1.30D+00  7.85D-01  1.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  1.49D+00  1.94D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.00D+00  1.32D+00  1.94D+00  1.10D+00
 E= -2747.58974312844     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 6.78D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58974312848     IErMin=20 ErrMin= 6.78D-09
 ErrMax= 6.78D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 3.37D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.931D-05 0.187D-04-0.340D-04-0.528D-04 0.308D-04 0.444D-03
 Coeff-Com:  0.161D-03-0.482D-03-0.109D-02 0.102D-02 0.321D-02 0.439D-03
 Coeff-Com: -0.163D-01-0.579D-02 0.190D-01 0.324D-01-0.410D-01-0.203D+00
 Coeff-Com:  0.256D+00 0.955D+00
 Coeff:     -0.931D-05 0.187D-04-0.340D-04-0.528D-04 0.308D-04 0.444D-03
 Coeff:      0.161D-03-0.482D-03-0.109D-02 0.102D-02 0.321D-02 0.439D-03
 Coeff:     -0.163D-01-0.579D-02 0.190D-01 0.324D-01-0.410D-01-0.203D+00
 Coeff:      0.256D+00 0.955D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.61D-09 MaxDP=1.31D-06 DE=-7.09D-11 OVMax= 1.71D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58974312830     Delta-E=        0.000000000142 Rises=F Damp=F
 DIIS: error= 5.96D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58974312848     IErMin=20 ErrMin= 5.96D-09
 ErrMax= 5.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-14 BMatP= 1.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.455D-07-0.275D-05-0.299D-05 0.247D-04 0.867D-04-0.361D-04
 Coeff-Com: -0.208D-03-0.178D-03 0.362D-03 0.112D-02 0.977D-03-0.439D-02
 Coeff-Com: -0.615D-02 0.516D-02 0.175D-01 0.918D-02-0.813D-01-0.187D+00
 Coeff-Com:  0.323D+00 0.923D+00
 Coeff:      0.455D-07-0.275D-05-0.299D-05 0.247D-04 0.867D-04-0.361D-04
 Coeff:     -0.208D-03-0.178D-03 0.362D-03 0.112D-02 0.977D-03-0.439D-02
 Coeff:     -0.615D-02 0.516D-02 0.175D-01 0.918D-02-0.813D-01-0.187D+00
 Coeff:      0.323D+00 0.923D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.38D-08 MaxDP=2.52D-06 DE= 1.42D-10 OVMax= 1.33D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.97D-09    CP:  1.00D+00
 E= -2747.58974312839     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 5.00D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58974312848     IErMin=20 ErrMin= 5.00D-09
 ErrMax= 5.00D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-14 BMatP= 5.67D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-05 0.235D-05-0.265D-04-0.900D-04 0.521D-04 0.229D-03
 Coeff-Com:  0.134D-03-0.425D-03-0.927D-03 0.743D-03 0.691D-02 0.832D-03
 Coeff-Com: -0.884D-02-0.128D-01 0.212D-01 0.940D-01-0.113D+00-0.463D+00
 Coeff-Com: -0.999D-01 0.158D+01
 Coeff:      0.192D-05 0.235D-05-0.265D-04-0.900D-04 0.521D-04 0.229D-03
 Coeff:      0.134D-03-0.425D-03-0.927D-03 0.743D-03 0.691D-02 0.832D-03
 Coeff:     -0.884D-02-0.128D-01 0.212D-01 0.940D-01-0.113D+00-0.463D+00
 Coeff:     -0.999D-01 0.158D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.53D-09 MaxDP=9.11D-07 DE=-8.64D-11 OVMax= 2.22D-07

 Error on total polarization charges =  0.01458
 SCF Done:  E(UBHandHLYP) =  -2747.58974313     A.U. after   22 cycles
            NFock= 22  Conv=0.65D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739184787211D+03 PE=-9.665043641775D+03 EE= 2.599293419399D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Jul 28 18:32:22 2021, MaxMem=  4294967296 cpu:      2866.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18345496D+03


 **** Warning!!: The largest beta MO coefficient is  0.18631401D+03

 Leave Link  801 at Wed Jul 28 18:32:22 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 18:32:23 2021, MaxMem=  4294967296 cpu:        22.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 18:32:23 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 18:36:21 2021, MaxMem=  4294967296 cpu:      3776.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.80D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.71D+00 5.29D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.14D-01 1.97D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.46D-03 6.87D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.84D-05 5.67D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-07 3.89D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.93D-09 5.55D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.78D-11 5.45D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.74D-13 3.91D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.47D-15 3.64D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.71D-15 5.47D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.86 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 18:52:50 2021, MaxMem=  4294967296 cpu:     15752.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Wed Jul 28 18:52:58 2021, MaxMem=  4294967296 cpu:       131.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 18:52:58 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 18:56:23 2021, MaxMem=  4294967296 cpu:      3271.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.30287592D+00-3.28850625D+00-6.75948442D-01
 Polarizability= 1.68173503D+02 1.85741127D-01 1.60399471D+02
                 6.41054112D+00 3.20466292D+00 1.36018975D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000026690    0.000004103   -0.000013802
      2        6           0.000023442    0.000002466    0.000080758
      3        1           0.000017949   -0.000005079   -0.000029686
      4        1          -0.000010410   -0.000023159   -0.000004418
      5        1           0.000015921    0.000068257    0.000009051
      6        6          -0.000013144    0.000002270    0.000034527
      7        7          -0.000034121    0.000002669    0.000088060
      8        1           0.000042298    0.000074292    0.000061102
      9        1          -0.000030946   -0.000010110    0.000026591
     10        1           0.000014937   -0.000029851   -0.000002795
     11        8           0.000026206    0.000041709   -0.000023653
     12        1          -0.000065045   -0.000000180   -0.000077588
     13        8           0.000050275    0.000047362   -0.000030146
     14        1           0.000371260   -0.000022134   -0.000017572
     15        8          -0.000184360   -0.000029381    0.000089275
     16        1           0.000117057   -0.000068054   -0.000080713
     17        6          -0.000243291   -0.000023780   -0.000318160
     18        6          -0.000065091   -0.000167878   -0.000044472
     19        6          -0.000294523    0.000171836   -0.000046136
     20        8           0.000165894    0.000053120    0.000144052
     21        1          -0.000079178    0.000113441    0.000062291
     22        1          -0.000019726   -0.000346808    0.000201913
     23        1          -0.000113506   -0.000001242    0.000005482
     24        7           0.000197523    0.000041412   -0.000115744
     25        1           0.000102340    0.000012627    0.000085975
     26        1           0.000022361    0.000088523   -0.000123050
     27       29           0.000006502    0.000012716   -0.000014058
     28       17          -0.000047314   -0.000009146    0.000052917
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000371260 RMS     0.000105092
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 18:56:23 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000933704 RMS     0.000155028
 Search for a local minimum.
 Step number   3 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15503D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00017   0.00181   0.00246   0.00292   0.00307
     Eigenvalues ---    0.00364   0.00631   0.01207   0.01288   0.01406
     Eigenvalues ---    0.01538   0.02723   0.03018   0.03198   0.03501
     Eigenvalues ---    0.03750   0.03979   0.04137   0.04366   0.04543
     Eigenvalues ---    0.04707   0.04798   0.04813   0.04941   0.05000
     Eigenvalues ---    0.05023   0.05418   0.05768   0.05845   0.05908
     Eigenvalues ---    0.07210   0.07340   0.08021   0.08931   0.09347
     Eigenvalues ---    0.09776   0.12637   0.12761   0.13288   0.13446
     Eigenvalues ---    0.13825   0.14760   0.16033   0.16360   0.16774
     Eigenvalues ---    0.17202   0.17848   0.17989   0.20382   0.21240
     Eigenvalues ---    0.24491   0.24526   0.25199   0.29334   0.30134
     Eigenvalues ---    0.31991   0.32659   0.34211   0.35597   0.36011
     Eigenvalues ---    0.36160   0.36217   0.36329   0.36355   0.36812
     Eigenvalues ---    0.37006   0.37113   0.47043   0.47476   0.47587
     Eigenvalues ---    0.48088   0.48852   0.51115   0.55491   0.55911
     Eigenvalues ---    0.71479   0.83398   0.90884
 RFO step:  Lambda=-7.32881353D-05 EMin= 1.72432610D-04
 Quintic linear search produced a step of  0.13703.
 Iteration  1 RMS(Cart)=  0.06597692 RMS(Int)=  0.00154966
 Iteration  2 RMS(Cart)=  0.00266380 RMS(Int)=  0.00025249
 Iteration  3 RMS(Cart)=  0.00000205 RMS(Int)=  0.00025249
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00025249
 ITry= 1 IFail=0 DXMaxC= 3.20D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88901  -0.00005   0.00001  -0.00003  -0.00002   2.88899
    R2        2.04891  -0.00001  -0.00005   0.00008   0.00002   2.04894
    R3        2.05066   0.00000   0.00002  -0.00008  -0.00006   2.05060
    R4        2.04950  -0.00005   0.00001  -0.00021  -0.00020   2.04930
    R5        2.86782   0.00012  -0.00001  -0.00006  -0.00007   2.86775
    R6        2.78101  -0.00003  -0.00002  -0.00009  -0.00012   2.78090
    R7        2.05326   0.00006   0.00001  -0.00001   0.00000   2.05326
    R8        2.48220   0.00004   0.00011  -0.00073  -0.00061   2.48159
    R9        2.28737  -0.00002  -0.00007   0.00070   0.00063   2.28800
   R10        1.90987  -0.00002   0.00000  -0.00003  -0.00003   1.90984
   R11        1.90972  -0.00002   0.00000  -0.00003  -0.00003   1.90970
   R12        3.84302   0.00006   0.00015  -0.00245  -0.00230   3.84072
   R13        1.81388  -0.00009   0.00001   0.00011   0.00012   1.81400
   R14        2.05651  -0.00024   0.00010  -0.00022  -0.00011   2.05640
   R15        2.30347  -0.00001   0.00003   0.00002   0.00040   2.30386
   R16        3.88820   0.00002   0.00023   0.01077   0.01124   3.89944
   R17        2.05127   0.00014  -0.00012   0.00086   0.00074   2.05201
   R18        2.86494   0.00059  -0.00009   0.00182   0.00182   2.86676
   R19        2.88104   0.00011  -0.00031  -0.00172  -0.00203   2.87901
   R20        2.77923   0.00017  -0.00023   0.00012  -0.00044   2.77879
   R21        2.46208   0.00026  -0.00010  -0.00020  -0.00030   2.46178
   R22        2.04878   0.00008  -0.00001  -0.00002  -0.00003   2.04875
   R23        2.05083  -0.00010   0.00011   0.00049   0.00060   2.05143
   R24        1.81343  -0.00003   0.00000  -0.00011  -0.00011   1.81332
   R25        1.90733   0.00004   0.00002   0.00047   0.00049   1.90782
   R26        1.91256  -0.00006   0.00009   0.00025   0.00034   1.91290
   R27        3.83119  -0.00008   0.00004  -0.00257  -0.00282   3.82836
   R28        4.31597  -0.00001  -0.00019   0.00142   0.00124   4.31721
    A1        1.93367   0.00000  -0.00002  -0.00008  -0.00010   1.93358
    A2        1.90481   0.00003  -0.00013   0.00075   0.00062   1.90543
    A3        1.93823  -0.00005   0.00011  -0.00035  -0.00024   1.93798
    A4        1.90343   0.00000   0.00005  -0.00008  -0.00003   1.90340
    A5        1.90153   0.00002   0.00003  -0.00024  -0.00021   1.90132
    A6        1.88114   0.00000  -0.00004   0.00000  -0.00004   1.88110
    A7        1.92141   0.00003   0.00047  -0.00099  -0.00053   1.92088
    A8        1.94044   0.00004   0.00001  -0.00004  -0.00003   1.94041
    A9        1.90514  -0.00003  -0.00013   0.00107   0.00094   1.90608
   A10        1.89045  -0.00009   0.00000  -0.00079  -0.00078   1.88967
   A11        1.89010   0.00004  -0.00030   0.00034   0.00003   1.89013
   A12        1.91562   0.00000  -0.00006   0.00041   0.00035   1.91597
   A13        2.05899   0.00022  -0.00026   0.00142   0.00116   2.06015
   A14        2.13915  -0.00007   0.00020  -0.00092  -0.00072   2.13842
   A15        2.08455  -0.00016   0.00007  -0.00049  -0.00042   2.08413
   A16        1.92382  -0.00004  -0.00002   0.00078   0.00076   1.92459
   A17        1.91565   0.00001   0.00003   0.00009   0.00012   1.91576
   A18        2.00306   0.00003   0.00039  -0.00247  -0.00208   2.00098
   A19        1.84952   0.00001  -0.00005  -0.00024  -0.00030   1.84922
   A20        1.82230  -0.00002  -0.00030   0.00217   0.00188   1.82418
   A21        1.94141   0.00001  -0.00010  -0.00005  -0.00015   1.94125
   A22        1.98540   0.00011  -0.00008   0.00089   0.00081   1.98620
   A23        2.01039   0.00022  -0.00004  -0.00332  -0.00411   2.00628
   A24        1.83874  -0.00012  -0.00084  -0.00757  -0.00829   1.83044
   A25        1.90693   0.00000  -0.00037  -0.00120  -0.00173   1.90520
   A26        1.88542  -0.00006  -0.00057  -0.00740  -0.00790   1.87752
   A27        1.98274   0.00039   0.00118   0.01014   0.01172   1.99446
   A28        1.87574  -0.00010  -0.00051  -0.00322  -0.00479   1.87095
   A29        1.96765  -0.00014   0.00094   0.00741   0.00878   1.97643
   A30        2.12160  -0.00023  -0.00049  -0.00413  -0.00530   2.11630
   A31        2.07091  -0.00070   0.00027  -0.00131  -0.00072   2.07019
   A32        2.09030   0.00093   0.00020   0.00520   0.00571   2.09601
   A33        1.94170  -0.00003   0.00051   0.00174   0.00225   1.94395
   A34        1.89925   0.00009  -0.00024   0.00156   0.00131   1.90056
   A35        1.89735  -0.00001   0.00022   0.00056   0.00078   1.89813
   A36        1.90036  -0.00014   0.00015   0.00008   0.00023   1.90059
   A37        1.95642   0.00012  -0.00017  -0.00246  -0.00264   1.95378
   A38        1.86654  -0.00004  -0.00051  -0.00150  -0.00201   1.86453
   A39        1.98766   0.00072  -0.00045   0.00289   0.00244   1.99010
   A40        1.93045  -0.00010  -0.00010  -0.00327  -0.00277   1.92768
   A41        1.92250   0.00003   0.00000   0.00230   0.00262   1.92512
   A42        1.98365   0.00012  -0.00080  -0.00696  -0.00944   1.97421
   A43        1.85189   0.00003  -0.00003   0.00181   0.00155   1.85344
   A44        1.91395  -0.00009   0.00043   0.00260   0.00356   1.91751
   A45        1.85543   0.00000   0.00058   0.00442   0.00552   1.86095
   A46        1.60904   0.00014  -0.00019   0.00041   0.00037   1.60941
   A47        1.64277  -0.00012  -0.00048   0.00284   0.00204   1.64481
   A48        1.39830  -0.00002  -0.00039  -0.00397  -0.00493   1.39337
   A49        2.71819  -0.00009   0.00544  -0.03731  -0.03200   2.68618
   A50        1.66217  -0.00003  -0.00031   0.00500   0.00550   1.66767
   A51        3.00734   0.00012  -0.00058  -0.00356  -0.00456   3.00278
   A52        3.24278  -0.00009  -0.00257   0.00786   0.00532   3.24810
    D1       -1.10198   0.00006  -0.00053   0.00391   0.00338  -1.09860
    D2        0.99302  -0.00001  -0.00021   0.00225   0.00204   0.99506
    D3        3.10875   0.00000  -0.00036   0.00344   0.00308   3.11183
    D4        3.08511   0.00004  -0.00050   0.00358   0.00308   3.08819
    D5       -1.10307  -0.00002  -0.00018   0.00192   0.00174  -1.10133
    D6        1.01266  -0.00001  -0.00033   0.00311   0.00278   1.01544
    D7        1.01373   0.00005  -0.00043   0.00332   0.00289   1.01661
    D8        3.10873  -0.00001  -0.00012   0.00166   0.00154   3.11028
    D9       -1.05873  -0.00001  -0.00026   0.00285   0.00259  -1.05614
   D10       -1.31204   0.00004   0.00116   0.00385   0.00501  -1.30703
   D11        1.79546   0.00005   0.00152   0.00404   0.00556   1.80102
   D12        2.84614   0.00002   0.00085   0.00501   0.00586   2.85201
   D13       -0.32954   0.00003   0.00122   0.00520   0.00641  -0.32313
   D14        0.76960   0.00005   0.00109   0.00478   0.00586   0.77547
   D15       -2.40608   0.00006   0.00145   0.00496   0.00641  -2.39967
   D16        2.56936   0.00000  -0.00028  -0.00058  -0.00086   2.56850
   D17        0.53862   0.00001  -0.00022  -0.00079  -0.00101   0.53760
   D18       -1.66268  -0.00003  -0.00042   0.00113   0.00072  -1.66197
   D19       -1.60055   0.00001   0.00031  -0.00235  -0.00204  -1.60259
   D20        2.65189   0.00002   0.00037  -0.00256  -0.00219   2.64970
   D21        0.45059  -0.00002   0.00017  -0.00063  -0.00046   0.45013
   D22        0.45979   0.00001  -0.00009  -0.00217  -0.00226   0.45753
   D23       -1.57096   0.00002  -0.00003  -0.00238  -0.00241  -1.57337
   D24        2.51093  -0.00002  -0.00022  -0.00045  -0.00068   2.51025
   D25       -0.09625   0.00004  -0.00014   0.00485   0.00470  -0.09155
   D26        3.07834   0.00003  -0.00050   0.00468   0.00418   3.08251
   D27        1.28312   0.00012  -0.00523   0.01195   0.00679   1.28992
   D28       -2.26755   0.00003   0.00022  -0.02585  -0.02570  -2.29325
   D29       -2.89213   0.00008  -0.00523   0.01300   0.00784  -2.88429
   D30       -0.15961  -0.00001   0.00022  -0.02480  -0.02466  -0.18427
   D31       -0.90480   0.00008  -0.00550   0.01386   0.00843  -0.89636
   D32        1.82772  -0.00001  -0.00005  -0.02394  -0.02406   1.80366
   D33        0.00621   0.00000  -0.00556   0.00726   0.00164   0.00785
   D34       -3.10620   0.00010  -0.00460   0.01664   0.01194  -3.09425
   D35        3.11613  -0.00009  -0.00366  -0.03444  -0.03796   3.07817
   D36       -0.12665   0.00000  -0.00109  -0.04230  -0.04328  -0.16993
   D37        1.28225  -0.00006  -0.00532  -0.01877  -0.02459   1.25766
   D38       -1.83730   0.00014   0.01245   0.06117   0.07365  -1.76365
   D39        1.27479   0.00002   0.01147   0.05157   0.06309   1.33788
   D40        2.35929   0.00000   0.01279   0.06191   0.07470   2.43399
   D41       -0.81181  -0.00013   0.01182   0.05231   0.06414  -0.74767
   D42        0.17008  -0.00003   0.01115   0.04768   0.05870   0.22878
   D43       -3.00102  -0.00015   0.01018   0.03809   0.04814  -2.95288
   D44       -3.06090  -0.00011   0.00363   0.00731   0.01094  -3.04996
   D45        1.12925  -0.00012   0.00352   0.00425   0.00776   1.13702
   D46       -0.93229  -0.00005   0.00415   0.00755   0.01169  -0.92060
   D47       -1.01356  -0.00001   0.00306   0.00328   0.00659  -1.00697
   D48       -3.10659  -0.00002   0.00295   0.00022   0.00342  -3.10317
   D49        1.11505   0.00004   0.00358   0.00351   0.00734   1.12240
   D50        1.12575   0.00006   0.00400   0.01268   0.01644   1.14219
   D51       -0.96728   0.00005   0.00389   0.00962   0.01327  -0.95402
   D52       -3.02883   0.00011   0.00452   0.01291   0.01719  -3.01163
   D53       -0.44617  -0.00011  -0.01247  -0.08853  -0.10098  -0.54715
   D54       -2.48785  -0.00010  -0.01237  -0.09018  -0.10279  -2.59065
   D55        1.71555  -0.00021  -0.01258  -0.09283  -0.10540   1.61015
   D56       -2.42229   0.00010  -0.01096  -0.07463  -0.08539  -2.50767
   D57        1.81922   0.00011  -0.01085  -0.07628  -0.08720   1.73201
   D58       -0.26057   0.00000  -0.01107  -0.07893  -0.08981  -0.35038
   D59        1.66270  -0.00024  -0.01273  -0.09042  -0.10306   1.55964
   D60       -0.37898  -0.00023  -0.01263  -0.09207  -0.10488  -0.48386
   D61       -2.45876  -0.00034  -0.01284  -0.09472  -0.10749  -2.56625
   D62       -3.14113  -0.00009   0.00214   0.00627   0.00838  -3.13274
   D63        0.02912   0.00002   0.00309   0.01564   0.01875   0.04787
   D64        0.21812   0.00001   0.00725   0.06755   0.07448   0.29261
   D65       -2.50409   0.00010   0.00155   0.10637   0.10779  -2.39630
   D66        2.38878  -0.00010   0.00686   0.06017   0.06671   2.45549
   D67       -0.33343  -0.00001   0.00116   0.09900   0.10001  -0.23342
   D68       -1.89955  -0.00011   0.00733   0.06586   0.07318  -1.82637
   D69        1.66142  -0.00002   0.00163   0.10468   0.10648   1.76791
         Item               Value     Threshold  Converged?
 Maximum Force            0.000934     0.000450     NO 
 RMS     Force            0.000155     0.000300     YES
 Maximum Displacement     0.319636     0.001800     NO 
 RMS     Displacement     0.065960     0.001200     NO 
 Predicted change in Energy=-8.861993D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 18:56:23 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.308961   -2.122816    1.099143
      2          6           0        2.581143   -0.754446    0.474107
      3          1           0        1.253870   -2.366943    1.046354
      4          1           0        2.617386   -2.107168    2.139404
      5          1           0        2.875464   -2.899601    0.597452
      6          6           0        2.226938   -0.776442   -1.001361
      7          7           0        1.781681    0.295766    1.124864
      8          1           0        3.638534   -0.522628    0.567644
      9          1           0        2.290274    1.169079    1.132087
     10          1           0        1.627238    0.056273    2.094419
     11          8           0        3.043576   -1.394822   -1.823070
     12          1           0        3.846243   -1.713929   -1.404316
     13          8           0        1.211903   -0.278525   -1.434620
     14          1           0       -3.327222    0.468705    0.460693
     15          8           0       -0.845365   -1.018597    0.835740
     16          1           0       -3.154745   -1.282088   -2.036625
     17          6           0       -2.746392   -0.088052   -0.271997
     18          6           0       -2.018944   -1.148848    0.532298
     19          6           0       -3.684374   -0.642821   -1.336654
     20          8           0       -2.658318   -2.203673    0.951362
     21          1           0       -4.125651    0.184258   -1.881268
     22          1           0       -3.574338   -2.243355    0.668331
     23          1           0       -2.069225    1.771467   -0.821940
     24          7           0       -1.726506    0.821876   -0.814353
     25          1           0       -1.523295    0.587374   -1.777886
     26          1           0       -4.504278   -1.205717   -0.901494
     27         29           0        0.032241    0.732740    0.187179
     28         17           0        0.379332    2.990459    0.225590
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528786   0.000000
     3  H    1.084252   2.165471   0.000000
     4  H    1.085133   2.145782   1.766753   0.000000
     5  H    1.084443   2.168762   1.764881   1.752761   0.000000
     6  C    2.496311   1.517548   2.769421   3.433320   2.735799
     7  N    2.475525   1.471587   2.715653   2.738938   3.418318
     8  H    2.147290   1.086538   3.052422   2.454371   2.496631
     9  H    3.292113   2.053654   3.685775   3.443179   4.145171
    10  H    2.490733   2.047586   2.666425   2.379683   3.540646
    11  O    3.099833   2.429187   3.518759   4.048490   2.855092
    12  H    2.966097   2.459585   3.626652   3.771296   2.520973
    13  O    3.320377   2.396781   3.243222   4.253583   3.710363
    14  H    6.236197   6.033660   5.419438   6.692649   7.059568
    15  O    3.352380   3.455649   2.503834   3.856834   4.176066
    16  H    6.355466   6.283517   5.487946   7.171992   6.776291
    17  C    5.619331   5.420643   4.788893   6.217861   6.345551
    18  C    4.472213   4.617330   3.529777   4.999672   5.198520
    19  C    6.636532   6.522884   5.747833   7.344349   7.201756
    20  O    4.970134   5.457103   3.916745   5.408678   5.588587
    21  H    7.457189   7.170079   6.634670   8.178324   8.041757
    22  H    5.900283   6.335970   4.844561   6.365536   6.483489
    23  H    6.166402   5.448476   5.626715   6.765921   6.948633
    24  N    5.349549   4.764531   4.744833   6.014430   6.084465
    25  H    5.505325   4.870150   4.941353   6.304835   6.095105
    26  H    7.159877   7.231812   6.188605   7.796009   7.718592
    27  Cu   3.764217   2.964954   3.440726   4.308043   4.630998
    28  Cl   5.534631   4.351327   5.490012   5.887051   6.407946
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.422543   0.000000
     8  H    2.125748   2.104321   0.000000
     9  H    2.888021   1.010641   2.235682   0.000000
    10  H    3.261428   1.010568   2.590653   1.613703   0.000000
    11  O    1.313201   3.625022   2.613468   3.984220   4.411169
    12  H    1.914002   3.833802   2.313216   4.143201   4.505413
    13  O    1.210757   2.684291   3.155502   3.137903   3.569133
    14  H    5.876792   5.154796   7.036756   5.700663   5.233147
    15  O    3.587845   2.951697   4.519205   3.834838   2.975464
    16  H    5.503631   6.070662   7.314891   6.759970   6.459419
    17  C    5.073447   4.754154   6.454544   5.377717   4.974876
    18  C    4.529715   4.108868   5.692141   4.929696   4.145743
    19  C    5.922321   6.067765   7.567416   6.713724   6.361935
    20  O    5.451224   5.098126   6.528667   5.991384   4.977943
    21  H    6.484795   6.629166   8.171868   7.156415   6.994154
    22  H    6.212449   5.944956   7.415967   6.800990   5.863310
    23  H    4.998105   4.560397   6.306531   4.815218   5.011076
    24  N    4.268409   4.042862   5.700988   4.477020   4.504964
    25  H    4.065370   4.408385   5.777378   4.832146   5.020226
    26  H    6.745630   6.773024   8.302431   7.479375   6.939999
    27  Cu   2.916668   2.032422   3.837454   2.486355   2.576662
    28  Cl   4.371339   3.168067   4.804288   2.791211   3.695841
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959927   0.000000
    13  O    2.179917   3.000175   0.000000
    14  H    7.019642   7.726626   4.975361   0.000000
    15  O    4.725958   5.245238   3.151919   2.917592   0.000000
    16  H    6.203023   7.042736   4.520747   3.054771   3.695016
    17  C    6.134917   6.883927   4.129899   1.088199   2.388911
    18  C    5.589040   6.202436   3.881314   2.081633   1.219151
    19  C    6.787298   7.606710   4.910788   2.143247   3.594506
    20  O    6.392441   6.935299   4.937379   2.798178   2.169002
    21  H    7.341301   8.208635   5.376164   2.490618   4.425976
    22  H    7.122070   7.722770   5.584896   2.731200   2.995889
    23  H    6.096587   6.890566   3.917096   2.219210   3.468457
    24  N    5.355832   6.150926   3.198415   2.076719   2.624225
    25  H    4.978700   5.853844   2.889449   2.877407   3.141619
    26  H    7.606258   8.381068   5.815378   2.458598   4.054705
    27  Cu   4.199495   4.802672   2.245994   3.380904   2.063493
    28  Cl   5.525025   6.066905   3.759752   4.489215   4.236118
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.169421   0.000000
    18  C    2.811967   1.517023   0.000000
    19  C    1.085877   1.523507   2.553958   0.000000
    20  O    3.166043   2.445449   1.302716   2.953653   0.000000
    21  H    1.765493   2.136881   3.469968   1.084154   3.984855
    22  H    2.901186   2.492999   1.906752   2.567836   0.959570
    23  H    3.460926   2.053972   3.219429   2.949988   4.392422
    24  N    2.821432   1.470471   2.404732   2.500277   3.624909
    25  H    2.494687   2.054231   2.932078   2.525536   4.065343
    26  H    1.765105   2.176144   2.869821   1.085568   2.799386
    27  Cu   4.377409   2.933486   2.804789   4.245876   4.055318
    28  Cl   5.988487   4.415311   4.793710   5.670542   6.060782
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.563384   0.000000
    23  H    2.805405   4.539281   0.000000
    24  N    2.701992   3.874077   1.009573   0.000000
    25  H    2.635422   4.266589   1.616771   1.012265   0.000000
    26  H    1.742224   2.099007   3.847003   3.440166   3.587408
    27  Cu   4.676256   4.700645   2.552143   2.025883   2.510438
    28  Cl   5.710384   6.574218   2.928941   3.196684   3.661792
                   26         27         28
    26  H    0.000000
    27  Cu   5.052012   0.000000
    28  Cl   6.536655   2.284567   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.16D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.341436   -2.091436   -1.055320
      2          6           0       -2.586416   -0.712273   -0.442880
      3          1           0       -1.288451   -2.347294   -1.018430
      4          1           0       -2.668475   -2.085122   -2.089978
      5          1           0       -2.907679   -2.855184   -0.533714
      6          6           0       -2.205788   -0.720049    1.026138
      7          7           0       -1.786813    0.320261   -1.121170
      8          1           0       -3.642582   -0.469204   -0.520310
      9          1           0       -2.285334    1.199345   -1.130309
     10          1           0       -1.652755    0.066902   -2.090234
     11          8           0       -3.014475   -1.318482    1.870176
     12          1           0       -3.828236   -1.633309    1.470007
     13          8           0       -1.177379   -0.228759    1.434722
     14          1           0        3.334951    0.441292   -0.551259
     15          8           0        0.829691   -1.021241   -0.862719
     16          1           0        3.187587   -1.276091    1.970744
     17          6           0        2.761114   -0.099413    0.198758
     18          6           0        2.006998   -1.161510   -0.578812
     19          6           0        3.711782   -0.651878    1.253314
     20          8           0        2.626441   -2.228932   -0.995909
     21          1           0        4.172386    0.176670    1.779375
     22          1           0        3.546925   -2.275867   -0.728924
     23          1           0        2.115552    1.774660    0.737185
     24          7           0        1.761809    0.829149    0.747799
     25          1           0        1.573411    0.609083    1.717726
     26          1           0        4.517103   -1.229769    0.810642
     27         29           0       -0.015725    0.748255   -0.220721
     28         17           0       -0.337359    3.009251   -0.281491
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6074435      0.4045856      0.3096563
 Leave Link  202 at Wed Jul 28 18:56:24 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1577.8468643880 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2131
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.69D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     122
 GePol: Fraction of low-weight points (<1% of avg)   =       5.73%
 GePol: Cavity surface area                          =    288.664 Ang**2
 GePol: Cavity volume                                =    302.891 Ang**3
 Leave Link  301 at Wed Jul 28 18:56:24 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.02D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.54D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 18:56:24 2021, MaxMem=  4294967296 cpu:         7.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 18:56:24 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-46066.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999977    0.002712    0.000756    0.006181 Ang=   0.78 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05188604648    
 Leave Link  401 at Wed Jul 28 18:56:30 2021, MaxMem=  4294967296 cpu:        74.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13623483.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2123.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.71D-15 for   1897    121.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2123.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.83D-11 for   1541   1515.
 E= -2747.58156838875    
 DIIS: error= 6.41D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58156838875     IErMin= 1 ErrMin= 6.41D-03
 ErrMax= 6.41D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-02 BMatP= 5.75D-02
 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.41D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.481 Goal=   None    Shift=    0.000
 Gap=     0.480 Goal=   None    Shift=    0.000
 GapD=    0.480 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.64D-03 MaxDP=8.79D-01              OVMax= 1.81D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.38D-03    CP:  9.37D-01
 E= -2747.58949431190     Delta-E=       -0.007925923153 Rises=F Damp=F
 DIIS: error= 3.70D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58949431190     IErMin= 2 ErrMin= 3.70D-04
 ErrMax= 3.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-04 BMatP= 5.75D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03
 Coeff-Com: -0.417D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.415D-01 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.69D-04 MaxDP=1.04D-01 DE=-7.93D-03 OVMax= 4.30D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.59D-04    CP:  9.30D-01  1.05D+00
 E= -2747.58977380930     Delta-E=       -0.000279497397 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58977380930     IErMin= 3 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-05 BMatP= 5.59D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com: -0.130D-01 0.159D+00 0.854D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.130D-01 0.159D+00 0.854D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=1.11D-02 DE=-2.79D-04 OVMax= 1.71D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.46D-05    CP:  9.29D-01  1.07D+00  9.75D-01
 E= -2747.58979058074     Delta-E=       -0.000016771441 Rises=F Damp=F
 DIIS: error= 9.81D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58979058074     IErMin= 4 ErrMin= 9.81D-05
 ErrMax= 9.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-05 BMatP= 8.96D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.522D-04-0.974D-01 0.477D+00 0.620D+00
 Coeff:      0.522D-04-0.974D-01 0.477D+00 0.620D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.72D-05 MaxDP=7.81D-03 DE=-1.68D-05 OVMax= 1.42D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.71D-05    CP:  9.29D-01  1.06D+00  1.10D+00  8.12D-01
 E= -2747.58980611464     Delta-E=       -0.000015533899 Rises=F Damp=F
 DIIS: error= 6.84D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58980611464     IErMin= 5 ErrMin= 6.84D-05
 ErrMax= 6.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-06 BMatP= 6.41D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.469D-03-0.460D-01 0.166D+00 0.252D+00 0.628D+00
 Coeff:      0.469D-03-0.460D-01 0.166D+00 0.252D+00 0.628D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.98D-05 MaxDP=2.64D-03 DE=-1.55D-05 OVMax= 1.06D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.27D-05    CP:  9.29D-01  1.07D+00  1.11D+00  8.84D-01  1.03D+00
 E= -2747.58980910202     Delta-E=       -0.000002987386 Rises=F Damp=F
 DIIS: error= 6.40D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58980910202     IErMin= 6 ErrMin= 6.40D-05
 ErrMax= 6.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 3.97D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.653D-04 0.294D-01-0.157D+00-0.198D+00 0.106D+00 0.122D+01
 Coeff:      0.653D-04 0.294D-01-0.157D+00-0.198D+00 0.106D+00 0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.72D-05 MaxDP=4.72D-03 DE=-2.99D-06 OVMax= 2.22D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.71D-05    CP:  9.28D-01  1.07D+00  1.12D+00  9.51D-01  1.81D+00
                    CP:  1.83D+00
 E= -2747.58981423657     Delta-E=       -0.000005134551 Rises=F Damp=F
 DIIS: error= 5.34D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58981423657     IErMin= 7 ErrMin= 5.34D-05
 ErrMax= 5.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 2.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.463D-03 0.559D-01-0.212D+00-0.313D+00-0.606D+00 0.326D+00
 Coeff-Com:  0.175D+01
 Coeff:     -0.463D-03 0.559D-01-0.212D+00-0.313D+00-0.606D+00 0.326D+00
 Coeff:      0.175D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.22D-05 MaxDP=9.17D-03 DE=-5.13D-06 OVMax= 4.41D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.33D-05    CP:  9.28D-01  1.07D+00  1.12D+00  1.17D+00  2.79D+00
                    CP:  3.00D+00  1.86D+00
 E= -2747.58982180087     Delta-E=       -0.000007564297 Rises=F Damp=F
 DIIS: error= 3.56D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58982180087     IErMin= 8 ErrMin= 3.56D-05
 ErrMax= 3.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-07 BMatP= 1.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.413D-03 0.216D-01-0.472D-01-0.940D-01-0.547D+00-0.689D+00
 Coeff-Com:  0.136D+01 0.993D+00
 Coeff:     -0.413D-03 0.216D-01-0.472D-01-0.940D-01-0.547D+00-0.689D+00
 Coeff:      0.136D+01 0.993D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.06D-05 MaxDP=8.43D-03 DE=-7.56D-06 OVMax= 4.11D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.32D-05    CP:  9.27D-01  1.08D+00  1.12D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.06D+00
 E= -2747.58982582211     Delta-E=       -0.000004021238 Rises=F Damp=F
 DIIS: error= 1.57D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58982582211     IErMin= 9 ErrMin= 1.57D-05
 ErrMax= 1.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-07 BMatP= 9.86D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.411D-04-0.183D-01 0.851D-01 0.114D+00 0.604D-01-0.489D+00
 Coeff-Com: -0.293D+00 0.480D+00 0.106D+01
 Coeff:      0.411D-04-0.183D-01 0.851D-01 0.114D+00 0.604D-01-0.489D+00
 Coeff:     -0.293D+00 0.480D+00 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.18D-05 MaxDP=6.56D-03 DE=-4.02D-06 OVMax= 2.56D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  9.27D-01  1.08D+00  1.13D+00  1.41D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.60D+00
 E= -2747.58982678096     Delta-E=       -0.000000958851 Rises=F Damp=F
 DIIS: error= 4.84D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58982678096     IErMin=10 ErrMin= 4.84D-06
 ErrMax= 4.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-08 BMatP= 2.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.604D-04-0.911D-02 0.361D-01 0.522D-01 0.803D-01-0.967D-01
 Coeff-Com: -0.272D+00 0.827D-01 0.384D+00 0.743D+00
 Coeff:      0.604D-04-0.911D-02 0.361D-01 0.522D-01 0.803D-01-0.967D-01
 Coeff:     -0.272D+00 0.827D-01 0.384D+00 0.743D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.27D-06 MaxDP=1.48D-03 DE=-9.59D-07 OVMax= 2.93D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.23D-06    CP:  9.26D-01  1.08D+00  1.13D+00  1.42D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.69D+00  1.23D+00
 E= -2747.58982683004     Delta-E=       -0.000000049078 Rises=F Damp=F
 DIIS: error= 5.17D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58982683004     IErMin=10 ErrMin= 4.84D-06
 ErrMax= 5.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 3.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-05 0.351D-02-0.174D-01-0.223D-01-0.678D-02 0.121D+00
 Coeff-Com:  0.240D-01-0.929D-01-0.241D+00 0.131D+00 0.110D+01
 Coeff:     -0.334D-05 0.351D-02-0.174D-01-0.223D-01-0.678D-02 0.121D+00
 Coeff:      0.240D-01-0.929D-01-0.241D+00 0.131D+00 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.33D-06 MaxDP=1.25D-03 DE=-4.91D-08 OVMax= 1.10D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.17D-06    CP:  9.26D-01  1.08D+00  1.13D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.70D+00  1.35D+00
                    CP:  1.80D+00
 E= -2747.58982685930     Delta-E=       -0.000000029258 Rises=F Damp=F
 DIIS: error= 4.61D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58982685930     IErMin=12 ErrMin= 4.61D-06
 ErrMax= 4.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-09 BMatP= 1.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-04 0.307D-02-0.126D-01-0.174D-01-0.246D-01 0.411D-01
 Coeff-Com:  0.790D-01-0.256D-01-0.147D+00-0.191D+00 0.145D+00 0.115D+01
 Coeff:     -0.181D-04 0.307D-02-0.126D-01-0.174D-01-0.246D-01 0.411D-01
 Coeff:      0.790D-01-0.256D-01-0.147D+00-0.191D+00 0.145D+00 0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.38D-06 MaxDP=5.50D-04 DE=-2.93D-08 OVMax= 9.87D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.51D-07    CP:  9.26D-01  1.08D+00  1.13D+00  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.73D+00  1.42D+00
                    CP:  2.18D+00  1.44D+00
 E= -2747.58982688120     Delta-E=       -0.000000021900 Rises=F Damp=F
 DIIS: error= 3.90D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58982688120     IErMin=13 ErrMin= 3.90D-06
 ErrMax= 3.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-09 BMatP= 8.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-05-0.382D-02 0.194D-01 0.246D-01 0.787D-02-0.145D+00
 Coeff-Com: -0.142D-01 0.105D+00 0.274D+00-0.191D+00-0.131D+01 0.958D-01
 Coeff-Com:  0.214D+01
 Coeff:      0.134D-05-0.382D-02 0.194D-01 0.246D-01 0.787D-02-0.145D+00
 Coeff:     -0.142D-01 0.105D+00 0.274D+00-0.191D+00-0.131D+01 0.958D-01
 Coeff:      0.214D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.49D-06 MaxDP=9.74D-04 DE=-2.19D-08 OVMax= 2.28D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.61D-07    CP:  9.26D-01  1.08D+00  1.13D+00  1.45D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.77D+00  1.52D+00
                    CP:  2.85D+00  2.29D+00  3.00D+00
 E= -2747.58982691658     Delta-E=       -0.000000035383 Rises=F Damp=F
 DIIS: error= 2.15D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58982691658     IErMin=14 ErrMin= 2.15D-06
 ErrMax= 2.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 6.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-04-0.245D-02 0.106D-01 0.137D-01 0.190D-01-0.518D-01
 Coeff-Com: -0.412D-01 0.186D-01 0.143D+00 0.766D-01-0.320D+00-0.730D+00
 Coeff-Com:  0.340D+00 0.152D+01
 Coeff:      0.113D-04-0.245D-02 0.106D-01 0.137D-01 0.190D-01-0.518D-01
 Coeff:     -0.412D-01 0.186D-01 0.143D+00 0.766D-01-0.320D+00-0.730D+00
 Coeff:      0.340D+00 0.152D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.08D-06 MaxDP=8.54D-04 DE=-3.54D-08 OVMax= 1.99D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.83D-06    CP:  9.26D-01  1.08D+00  1.14D+00  1.46D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.82D+00  1.60D+00
                    CP:  3.00D+00  2.90D+00  3.00D+00  2.55D+00
 E= -2747.58982693015     Delta-E=       -0.000000013576 Rises=F Damp=F
 DIIS: error= 4.57D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58982693015     IErMin=15 ErrMin= 4.57D-07
 ErrMax= 4.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 2.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.968D-06 0.477D-03-0.259D-02-0.347D-02 0.170D-02 0.209D-01
 Coeff-Com:  0.167D-02-0.252D-01-0.310D-01 0.421D-01 0.222D+00-0.117D+00
 Coeff-Com: -0.395D+00 0.240D+00 0.104D+01
 Coeff:      0.968D-06 0.477D-03-0.259D-02-0.347D-02 0.170D-02 0.209D-01
 Coeff:      0.167D-02-0.252D-01-0.310D-01 0.421D-01 0.222D+00-0.117D+00
 Coeff:     -0.395D+00 0.240D+00 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=1.43D-04 DE=-1.36D-08 OVMax= 4.41D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.95D-07    CP:  9.26D-01  1.08D+00  1.14D+00  1.46D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.84D+00  1.62D+00
                    CP:  3.00D+00  2.95D+00  3.00D+00  3.00D+00  1.23D+00
 E= -2747.58982693098     Delta-E=       -0.000000000825 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58982693098     IErMin=16 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 3.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-05 0.684D-03-0.321D-02-0.420D-02-0.242D-02 0.193D-01
 Coeff-Com:  0.916D-02-0.172D-01-0.404D-01 0.538D-02 0.171D+00 0.772D-01
 Coeff-Com: -0.257D+00-0.168D+00 0.508D+00 0.701D+00
 Coeff:     -0.156D-05 0.684D-03-0.321D-02-0.420D-02-0.242D-02 0.193D-01
 Coeff:      0.916D-02-0.172D-01-0.404D-01 0.538D-02 0.171D+00 0.772D-01
 Coeff:     -0.257D+00-0.168D+00 0.508D+00 0.701D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.98D-07 MaxDP=4.34D-05 DE=-8.25D-10 OVMax= 9.52D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.20D-07    CP:  9.26D-01  1.08D+00  1.14D+00  1.46D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.84D+00  1.63D+00
                    CP:  3.00D+00  2.95D+00  3.00D+00  3.00D+00  1.28D+00
                    CP:  1.38D+00
 E= -2747.58982693109     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 9.32D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58982693109     IErMin=17 ErrMin= 9.32D-08
 ErrMax= 9.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.577D-06 0.124D-03-0.541D-03-0.683D-03-0.838D-03 0.204D-02
 Coeff-Com:  0.292D-02-0.192D-02-0.629D-02-0.408D-02 0.206D-01 0.368D-01
 Coeff-Com: -0.173D-01-0.886D-01-0.200D-01 0.224D+00 0.854D+00
 Coeff:     -0.577D-06 0.124D-03-0.541D-03-0.683D-03-0.838D-03 0.204D-02
 Coeff:      0.292D-02-0.192D-02-0.629D-02-0.408D-02 0.206D-01 0.368D-01
 Coeff:     -0.173D-01-0.886D-01-0.200D-01 0.224D+00 0.854D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=1.69D-05 DE=-1.09D-10 OVMax= 3.30D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.18D-08    CP:  9.26D-01  1.08D+00  1.14D+00  1.46D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.84D+00  1.64D+00
                    CP:  3.00D+00  2.95D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.62D+00  1.31D+00
 E= -2747.58982693113     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 7.34D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58982693113     IErMin=18 ErrMin= 7.34D-08
 ErrMax= 7.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-12 BMatP= 1.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-06-0.125D-03 0.599D-03 0.786D-03 0.409D-03-0.424D-02
 Coeff-Com: -0.813D-03 0.290D-02 0.818D-02-0.306D-02-0.345D-01-0.798D-02
 Coeff-Com:  0.581D-01 0.140D-01-0.139D+00-0.113D+00 0.296D+00 0.922D+00
 Coeff:      0.207D-06-0.125D-03 0.599D-03 0.786D-03 0.409D-03-0.424D-02
 Coeff:     -0.813D-03 0.290D-02 0.818D-02-0.306D-02-0.345D-01-0.798D-02
 Coeff:      0.581D-01 0.140D-01-0.139D+00-0.113D+00 0.296D+00 0.922D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.81D-08 MaxDP=9.60D-06 DE=-4.37D-11 OVMax= 2.20D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.48D-08    CP:  9.26D-01  1.08D+00  1.14D+00  1.46D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.84D+00  1.64D+00
                    CP:  3.00D+00  2.95D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  1.77D+00  1.43D+00  1.65D+00
 E= -2747.58982693109     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 6.62D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58982693113     IErMin=19 ErrMin= 6.62D-08
 ErrMax= 6.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 6.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-06-0.272D-04 0.122D-03 0.144D-03 0.194D-03-0.582D-03
 Coeff-Com: -0.428D-03 0.283D-03 0.163D-02 0.274D-03-0.659D-02-0.781D-02
 Coeff-Com:  0.786D-02 0.211D-01-0.885D-02-0.668D-01-0.174D+00 0.122D+00
 Coeff-Com:  0.111D+01
 Coeff:      0.110D-06-0.272D-04 0.122D-03 0.144D-03 0.194D-03-0.582D-03
 Coeff:     -0.428D-03 0.283D-03 0.163D-02 0.274D-03-0.659D-02-0.781D-02
 Coeff:      0.786D-02 0.211D-01-0.885D-02-0.668D-01-0.174D+00 0.122D+00
 Coeff:      0.111D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.85D-08 MaxDP=7.33D-06 DE= 4.27D-11 OVMax= 1.73D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.08D-08    CP:  9.26D-01  1.08D+00  1.14D+00  1.46D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.84D+00  1.64D+00
                    CP:  3.00D+00  2.95D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.82D+00  1.41D+00  2.03D+00  1.58D+00
 E= -2747.58982693111     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 5.66D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58982693113     IErMin=20 ErrMin= 5.66D-08
 ErrMax= 5.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 2.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.714D-07 0.520D-04-0.250D-03-0.329D-03-0.198D-03 0.196D-02
 Coeff-Com:  0.497D-04-0.970D-03-0.369D-02 0.179D-02 0.147D-01 0.238D-02
 Coeff-Com: -0.270D-01-0.240D-02 0.725D-01 0.481D-01-0.203D+00-0.488D+00
 Coeff-Com:  0.162D+00 0.142D+01
 Coeff:     -0.714D-07 0.520D-04-0.250D-03-0.329D-03-0.198D-03 0.196D-02
 Coeff:      0.497D-04-0.970D-03-0.369D-02 0.179D-02 0.147D-01 0.238D-02
 Coeff:     -0.270D-01-0.240D-02 0.725D-01 0.481D-01-0.203D+00-0.488D+00
 Coeff:      0.162D+00 0.142D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.72D-08 MaxDP=5.10D-06 DE=-1.55D-11 OVMax= 2.34D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58982693140     Delta-E=       -0.000000000299 Rises=F Damp=F
 DIIS: error= 4.23D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58982693140     IErMin=20 ErrMin= 4.23D-08
 ErrMax= 4.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 1.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.646D-05-0.319D-04-0.160D-04-0.123D-03 0.203D-03-0.121D-03
 Coeff-Com:  0.364D-03-0.726D-03 0.429D-03 0.334D-02 0.445D-02-0.374D-02
 Coeff-Com: -0.155D-01 0.483D-02 0.528D-01 0.134D+00-0.122D+00-0.965D+00
 Coeff-Com:  0.713D-01 0.184D+01
 Coeff:      0.646D-05-0.319D-04-0.160D-04-0.123D-03 0.203D-03-0.121D-03
 Coeff:      0.364D-03-0.726D-03 0.429D-03 0.334D-02 0.445D-02-0.374D-02
 Coeff:     -0.155D-01 0.483D-02 0.528D-01 0.134D+00-0.122D+00-0.965D+00
 Coeff:      0.713D-01 0.184D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.77D-08 MaxDP=1.47D-05 DE=-2.99D-10 OVMax= 3.37D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.05D-08    CP:  1.00D+00
 E= -2747.58982693131     Delta-E=        0.000000000090 Rises=F Damp=F
 DIIS: error= 2.22D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58982693140     IErMin=20 ErrMin= 2.22D-08
 ErrMax= 2.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-13 BMatP= 1.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.468D-05 0.518D-05-0.768D-05-0.301D-03 0.330D-03-0.770D-04
 Coeff-Com:  0.434D-03-0.749D-03-0.219D-02 0.804D-03 0.624D-02-0.221D-02
 Coeff-Com: -0.249D-01-0.159D-01 0.875D-01 0.196D+00-0.715D-01-0.663D+00
 Coeff-Com:  0.157D-03 0.149D+01
 Coeff:      0.468D-05 0.518D-05-0.768D-05-0.301D-03 0.330D-03-0.770D-04
 Coeff:      0.434D-03-0.749D-03-0.219D-02 0.804D-03 0.624D-02-0.221D-02
 Coeff:     -0.249D-01-0.159D-01 0.875D-01 0.196D+00-0.715D-01-0.663D+00
 Coeff:      0.157D-03 0.149D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.34D-08 MaxDP=1.10D-05 DE= 9.00D-11 OVMax= 2.32D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.87D-08    CP:  1.00D+00  1.75D+00
 E= -2747.58982693140     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 8.63D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58982693140     IErMin=20 ErrMin= 8.63D-09
 ErrMax= 8.63D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-14 BMatP= 3.36D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.823D-05 0.235D-04-0.214D-04 0.769D-04-0.126D-03 0.118D-03
 Coeff-Com: -0.193D-03-0.115D-02-0.117D-02 0.147D-02 0.481D-02-0.378D-02
 Coeff-Com: -0.179D-01-0.297D-01 0.633D-01 0.289D+00-0.916D-01-0.584D+00
 Coeff-Com:  0.159D+00 0.121D+01
 Coeff:     -0.823D-05 0.235D-04-0.214D-04 0.769D-04-0.126D-03 0.118D-03
 Coeff:     -0.193D-03-0.115D-02-0.117D-02 0.147D-02 0.481D-02-0.378D-02
 Coeff:     -0.179D-01-0.297D-01 0.633D-01 0.289D+00-0.916D-01-0.584D+00
 Coeff:      0.159D+00 0.121D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.80D-08 MaxDP=1.48D-06 DE=-9.00D-11 OVMax= 9.07D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.17D-09    CP:  1.00D+00  1.99D+00  1.35D+00
 E= -2747.58982693133     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 3.28D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58982693140     IErMin=20 ErrMin= 3.28D-09
 ErrMax= 3.28D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-14 BMatP= 9.40D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-04 0.678D-04-0.782D-04-0.112D-04-0.676D-04 0.158D-03
 Coeff-Com:  0.215D-03-0.562D-03-0.120D-02 0.197D-02 0.564D-02-0.954D-03
 Coeff-Com: -0.325D-01-0.336D-01 0.107D+00 0.155D+00-0.186D+00-0.371D+00
 Coeff-Com:  0.437D+00 0.918D+00
 Coeff:      0.136D-04 0.678D-04-0.782D-04-0.112D-04-0.676D-04 0.158D-03
 Coeff:      0.215D-03-0.562D-03-0.120D-02 0.197D-02 0.564D-02-0.954D-03
 Coeff:     -0.325D-01-0.336D-01 0.107D+00 0.155D+00-0.186D+00-0.371D+00
 Coeff:      0.437D+00 0.918D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.62D-09 MaxDP=5.01D-07 DE= 7.55D-11 OVMax= 3.02D-07

 Error on total polarization charges =  0.01461
 SCF Done:  E(UBHandHLYP) =  -2747.58982693     A.U. after   24 cycles
            NFock= 24  Conv=0.56D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739182310481D+03 PE=-9.662770546810D+03 EE= 2.598151545010D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Wed Jul 28 18:59:43 2021, MaxMem=  4294967296 cpu:      3069.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17880445D+03


 **** Warning!!: The largest beta MO coefficient is  0.17983993D+03

 Leave Link  801 at Wed Jul 28 18:59:43 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 18:59:44 2021, MaxMem=  4294967296 cpu:        22.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 18:59:44 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 19:03:55 2021, MaxMem=  4294967296 cpu:      3943.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.82D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.74D+00 5.55D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-01 2.00D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.51D-03 6.64D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.81D-05 6.53D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-07 3.92D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.71D-09 4.67D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.75D-11 5.47D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.66D-13 3.81D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.16D-15 3.95D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 19:20:21 2021, MaxMem=  4294967296 cpu:     15692.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Wed Jul 28 19:20:31 2021, MaxMem=  4294967296 cpu:       155.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 19:20:31 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 19:23:55 2021, MaxMem=  4294967296 cpu:      3251.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.20196610D+00-3.31922769D+00-6.07572146D-01
 Polarizability= 1.68844563D+02 7.29993271D-01 1.60210036D+02
                 6.26999646D+00 2.94964574D+00 1.35846472D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000012287    0.000004978   -0.000012466
      2        6           0.000007885   -0.000038667   -0.000012555
      3        1           0.000015553   -0.000001242   -0.000004673
      4        1           0.000013676    0.000007108   -0.000002416
      5        1           0.000010608    0.000015146   -0.000000774
      6        6           0.000007922    0.000014301   -0.000027692
      7        7          -0.000015258    0.000022889    0.000006007
      8        1          -0.000004679    0.000037594    0.000024358
      9        1          -0.000018817    0.000007271    0.000031338
     10        1          -0.000016854   -0.000002926    0.000012279
     11        8           0.000007803    0.000040443    0.000016253
     12        1           0.000020823    0.000050020    0.000009089
     13        8           0.000010896   -0.000005451    0.000002705
     14        1           0.000026301    0.000131283    0.000253535
     15        8          -0.000300939   -0.000107893   -0.000004295
     16        1          -0.000039765    0.000079009   -0.000159238
     17        6          -0.000242600    0.000216397    0.000218930
     18        6           0.000135337   -0.000014659    0.000143780
     19        6           0.000372044   -0.000148046   -0.000190804
     20        8           0.000066692   -0.000046451   -0.000113971
     21        1           0.000038435   -0.000009495   -0.000075348
     22        1          -0.000185227   -0.000051187    0.000092999
     23        1           0.000009140   -0.000042581   -0.000046824
     24        7          -0.000040735    0.000048047   -0.000177867
     25        1           0.000071235   -0.000244055   -0.000064696
     26        1           0.000006234    0.000023027    0.000058565
     27       29           0.000043322    0.000032222    0.000052387
     28       17          -0.000011320   -0.000017082   -0.000028609
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000372044 RMS     0.000098363
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 19:23:55 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000350634 RMS     0.000105513
 Search for a local minimum.
 Step number   4 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10551D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.38D-05 DEPred=-8.86D-05 R= 9.46D-01
 TightC=F SS=  1.41D+00  RLast= 4.14D-01 DXNew= 2.5227D-01 1.2410D+00
 Trust test= 9.46D-01 RLast= 4.14D-01 DXMaxT set to 2.52D-01
 ITU=  1  0 -1  0
     Eigenvalues ---   -0.00041   0.00199   0.00249   0.00269   0.00303
     Eigenvalues ---    0.00355   0.00526   0.01087   0.01280   0.01329
     Eigenvalues ---    0.01596   0.02878   0.03021   0.03235   0.03561
     Eigenvalues ---    0.03770   0.03959   0.04166   0.04346   0.04533
     Eigenvalues ---    0.04708   0.04737   0.04826   0.04926   0.04974
     Eigenvalues ---    0.05006   0.05478   0.05754   0.05792   0.05967
     Eigenvalues ---    0.07242   0.07391   0.08025   0.08928   0.09325
     Eigenvalues ---    0.09888   0.12469   0.12641   0.13282   0.13287
     Eigenvalues ---    0.13749   0.14855   0.16063   0.16373   0.16857
     Eigenvalues ---    0.16931   0.17895   0.18086   0.20434   0.21337
     Eigenvalues ---    0.24406   0.24546   0.25206   0.29584   0.29871
     Eigenvalues ---    0.31523   0.32734   0.34138   0.35683   0.35941
     Eigenvalues ---    0.36002   0.36233   0.36240   0.36371   0.36868
     Eigenvalues ---    0.36924   0.37122   0.46962   0.47495   0.47595
     Eigenvalues ---    0.47990   0.49375   0.51016   0.55518   0.55965
     Eigenvalues ---    0.74785   0.83246   0.90955
 Eigenvalue     1 is  -4.10D-04 should be greater than     0.000000 Eigenvector:
                          D55       D61       D38       D40       D39
   1                    0.26720   0.26673  -0.25494  -0.24778  -0.23901
                          D58       D41       D53       D59       D42
   1                    0.23686  -0.23184   0.22868   0.22821  -0.22715
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-4.23902344D-04 EMin=-4.10220097D-04
 I=     1 Eig=   -4.10D-04 Dot1=  4.03D-05
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  4.03D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -9.38D-07.
 Quintic linear search produced a step of  0.30740.
 Iteration  1 RMS(Cart)=  0.10523789 RMS(Int)=  0.00299559
 Iteration  2 RMS(Cart)=  0.00581637 RMS(Int)=  0.00045668
 Iteration  3 RMS(Cart)=  0.00000772 RMS(Int)=  0.00045665
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00045665
 ITry= 1 IFail=0 DXMaxC= 4.90D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88899  -0.00004  -0.00001   0.00028   0.00027   2.88926
    R2        2.04894  -0.00001   0.00001  -0.00004  -0.00004   2.04890
    R3        2.05060  -0.00001  -0.00002   0.00001  -0.00001   2.05059
    R4        2.04930   0.00001  -0.00006   0.00003  -0.00003   2.04926
    R5        2.86775   0.00004  -0.00002   0.00121   0.00119   2.86894
    R6        2.78090   0.00005  -0.00004   0.00108   0.00105   2.78194
    R7        2.05326   0.00001   0.00000   0.00031   0.00031   2.05357
    R8        2.48159  -0.00003  -0.00019  -0.00012  -0.00031   2.48128
    R9        2.28800  -0.00001   0.00019  -0.00004   0.00015   2.28815
   R10        1.90984   0.00000  -0.00001  -0.00007  -0.00008   1.90976
   R11        1.90970   0.00001  -0.00001  -0.00008  -0.00009   1.90961
   R12        3.84072  -0.00001  -0.00071   0.00397   0.00326   3.84399
   R13        1.81400  -0.00001   0.00004  -0.00066  -0.00062   1.81338
   R14        2.05640   0.00023  -0.00003  -0.00246  -0.00250   2.05390
   R15        2.30386  -0.00007   0.00012  -0.00057  -0.00005   2.30381
   R16        3.89944   0.00025   0.00345  -0.01806  -0.01399   3.88545
   R17        2.05201   0.00002   0.00023   0.00046   0.00069   2.05270
   R18        2.86676   0.00006   0.00056  -0.00189  -0.00157   2.86519
   R19        2.87901   0.00001  -0.00062   0.00668   0.00605   2.88507
   R20        2.77879  -0.00016  -0.00013   0.00224   0.00144   2.78023
   R21        2.46178   0.00013  -0.00009   0.00059   0.00050   2.46227
   R22        2.04875   0.00002  -0.00001  -0.00028  -0.00028   2.04847
   R23        2.05143   0.00001   0.00018  -0.00118  -0.00100   2.05043
   R24        1.81332   0.00015  -0.00003  -0.00079  -0.00082   1.81250
   R25        1.90782  -0.00004   0.00015  -0.00027  -0.00012   1.90770
   R26        1.91290   0.00012   0.00011  -0.00087  -0.00076   1.91214
   R27        3.82836  -0.00010  -0.00087   0.00663   0.00555   3.83392
   R28        4.31721  -0.00002   0.00038  -0.00686  -0.00648   4.31073
    A1        1.93358   0.00001  -0.00003   0.00065   0.00062   1.93420
    A2        1.90543   0.00000   0.00019   0.00011   0.00030   1.90573
    A3        1.93798  -0.00003  -0.00008   0.00018   0.00010   1.93809
    A4        1.90340   0.00001  -0.00001  -0.00059  -0.00060   1.90280
    A5        1.90132   0.00000  -0.00006   0.00026   0.00020   1.90151
    A6        1.88110   0.00001  -0.00001  -0.00066  -0.00067   1.88043
    A7        1.92088   0.00000  -0.00016   0.00000  -0.00016   1.92072
    A8        1.94041   0.00022  -0.00001   0.00005   0.00004   1.94045
    A9        1.90608  -0.00004   0.00029  -0.00064  -0.00035   1.90572
   A10        1.88967  -0.00014  -0.00024  -0.00047  -0.00071   1.88896
   A11        1.89013   0.00003   0.00001   0.00067   0.00068   1.89081
   A12        1.91597  -0.00008   0.00011   0.00041   0.00052   1.91649
   A13        2.06015   0.00002   0.00036   0.00253   0.00289   2.06304
   A14        2.13842   0.00000  -0.00022  -0.00058  -0.00080   2.13762
   A15        2.08413  -0.00001  -0.00013  -0.00197  -0.00210   2.08203
   A16        1.92459  -0.00017   0.00023  -0.00061  -0.00037   1.92422
   A17        1.91576   0.00018   0.00004  -0.00077  -0.00074   1.91502
   A18        2.00098  -0.00002  -0.00064  -0.00223  -0.00287   1.99811
   A19        1.84922  -0.00001  -0.00009   0.00013   0.00004   1.84925
   A20        1.82418   0.00003   0.00058   0.00282   0.00340   1.82758
   A21        1.94125  -0.00003  -0.00005   0.00097   0.00092   1.94218
   A22        1.98620  -0.00001   0.00025   0.00183   0.00207   1.98828
   A23        2.00628  -0.00001  -0.00126   0.00645   0.00371   2.00999
   A24        1.83044  -0.00006  -0.00255   0.00938   0.00715   1.83759
   A25        1.90520   0.00022  -0.00053  -0.00160  -0.00257   1.90263
   A26        1.87752   0.00003  -0.00243   0.00787   0.00571   1.88323
   A27        1.99446   0.00001   0.00360  -0.01534  -0.01089   1.98357
   A28        1.87095   0.00014  -0.00147   0.00807   0.00454   1.87549
   A29        1.97643  -0.00032   0.00270  -0.00592  -0.00236   1.97407
   A30        2.11630  -0.00012  -0.00163   0.01071   0.00732   2.12362
   A31        2.07019   0.00005  -0.00022  -0.00267  -0.00203   2.06816
   A32        2.09601   0.00008   0.00176  -0.00772  -0.00509   2.09092
   A33        1.94395   0.00017   0.00069  -0.00437  -0.00368   1.94027
   A34        1.90056  -0.00012   0.00040   0.00308   0.00348   1.90404
   A35        1.89813   0.00003   0.00024  -0.00907  -0.00883   1.88930
   A36        1.90059  -0.00001   0.00007  -0.00202  -0.00195   1.89863
   A37        1.95378  -0.00012  -0.00081   0.00701   0.00620   1.95998
   A38        1.86453   0.00004  -0.00062   0.00580   0.00517   1.86970
   A39        1.99010   0.00020   0.00075  -0.00227  -0.00151   1.98859
   A40        1.92768  -0.00003  -0.00085   0.00231   0.00237   1.93006
   A41        1.92512  -0.00001   0.00081   0.00226   0.00357   1.92870
   A42        1.97421  -0.00003  -0.00290   0.01723   0.01146   1.98567
   A43        1.85344   0.00005   0.00048  -0.00111  -0.00099   1.85245
   A44        1.91751   0.00000   0.00109   0.00668   0.00855   1.92605
   A45        1.86095   0.00002   0.00170  -0.02947  -0.02683   1.83412
   A46        1.60941   0.00033   0.00011  -0.00264  -0.00229   1.60711
   A47        1.64481  -0.00017   0.00063   0.00631   0.00687   1.65168
   A48        1.39337  -0.00001  -0.00151   0.00551   0.00349   1.39686
   A49        2.68618  -0.00008  -0.00984  -0.01503  -0.02520   2.66098
   A50        1.66767  -0.00002   0.00169   0.00787   0.01074   1.67841
   A51        3.00278   0.00032  -0.00140   0.00287   0.00119   3.00397
   A52        3.24810   0.00024   0.00164   0.03768   0.03925   3.28735
    D1       -1.09860   0.00002   0.00104   0.00714   0.00817  -1.09043
    D2        0.99506  -0.00001   0.00063   0.00659   0.00721   1.00228
    D3        3.11183   0.00001   0.00095   0.00671   0.00766   3.11949
    D4        3.08819   0.00000   0.00095   0.00740   0.00834   3.09653
    D5       -1.10133  -0.00003   0.00053   0.00685   0.00738  -1.09395
    D6        1.01544  -0.00001   0.00086   0.00697   0.00782   1.02326
    D7        1.01661   0.00001   0.00089   0.00803   0.00891   1.02553
    D8        3.11028  -0.00001   0.00047   0.00748   0.00795   3.11823
    D9       -1.05614   0.00000   0.00080   0.00760   0.00840  -1.04774
   D10       -1.30703   0.00001   0.00154   0.00309   0.00463  -1.30240
   D11        1.80102   0.00005   0.00171   0.00242   0.00413   1.80515
   D12        2.85201  -0.00017   0.00180   0.00332   0.00513   2.85713
   D13       -0.32313  -0.00013   0.00197   0.00265   0.00462  -0.31851
   D14        0.77547  -0.00002   0.00180   0.00272   0.00452   0.77999
   D15       -2.39967   0.00002   0.00197   0.00204   0.00402  -2.39565
   D16        2.56850   0.00004  -0.00027   0.00401   0.00374   2.57224
   D17        0.53760   0.00004  -0.00031   0.00466   0.00435   0.54195
   D18       -1.66197  -0.00005   0.00022   0.00573   0.00595  -1.65602
   D19       -1.60259   0.00009  -0.00063   0.00374   0.00311  -1.59948
   D20        2.64970   0.00010  -0.00067   0.00439   0.00372   2.65342
   D21        0.45013   0.00000  -0.00014   0.00546   0.00532   0.45545
   D22        0.45753   0.00001  -0.00069   0.00451   0.00381   0.46134
   D23       -1.57337   0.00001  -0.00074   0.00516   0.00442  -1.56895
   D24        2.51025  -0.00009  -0.00021   0.00623   0.00602   2.51627
   D25       -0.09155  -0.00002   0.00145  -0.00224  -0.00079  -0.09234
   D26        3.08251  -0.00006   0.00128  -0.00161  -0.00032   3.08219
   D27        1.28992   0.00035   0.00209   0.00128   0.00351   1.29342
   D28       -2.29325   0.00031  -0.00790  -0.01336  -0.02141  -2.31465
   D29       -2.88429   0.00015   0.00241   0.00118   0.00373  -2.88056
   D30       -0.18427   0.00011  -0.00758  -0.01346  -0.02118  -0.20545
   D31       -0.89636   0.00014   0.00259   0.00330   0.00604  -0.89032
   D32        1.80366   0.00010  -0.00740  -0.01134  -0.01888   1.78478
   D33        0.00785   0.00004   0.00050   0.06166   0.06233   0.07018
   D34       -3.09425  -0.00002   0.00367   0.05235   0.05615  -3.03811
   D35        3.07817   0.00018  -0.01167   0.05863   0.04711   3.12527
   D36       -0.16993  -0.00006  -0.01330   0.02095   0.00786  -0.16207
   D37        1.25766  -0.00008  -0.00756   0.05788   0.04975   1.30742
   D38       -1.76365  -0.00004   0.02264  -0.15296  -0.13017  -1.89382
   D39        1.33788   0.00002   0.01939  -0.14340  -0.12384   1.21404
   D40        2.43399  -0.00027   0.02296  -0.14867  -0.12566   2.30833
   D41       -0.74767  -0.00021   0.01972  -0.13911  -0.11932  -0.86700
   D42        0.22878   0.00002   0.01804  -0.13629  -0.11837   0.11041
   D43       -2.95288   0.00009   0.01480  -0.12673  -0.11204  -3.06492
   D44       -3.04996  -0.00009   0.00336  -0.02058  -0.01724  -3.06720
   D45        1.13702  -0.00004   0.00239  -0.02037  -0.01800   1.11902
   D46       -0.92060  -0.00001   0.00359  -0.03045  -0.02689  -0.94749
   D47       -1.00697  -0.00001   0.00203  -0.01937  -0.01670  -1.02367
   D48       -3.10317   0.00004   0.00105  -0.01916  -0.01747  -3.12064
   D49        1.12240   0.00007   0.00226  -0.02925  -0.02636   1.09604
   D50        1.14219  -0.00007   0.00505  -0.02560  -0.02116   1.12103
   D51       -0.95402  -0.00002   0.00408  -0.02539  -0.02192  -0.97594
   D52       -3.01163   0.00001   0.00529  -0.03548  -0.03081  -3.04245
   D53       -0.54715  -0.00004  -0.03104   0.13721   0.10615  -0.44099
   D54       -2.59065  -0.00008  -0.03160   0.13580   0.10373  -2.48691
   D55        1.61015  -0.00008  -0.03240   0.16032   0.12787   1.73802
   D56       -2.50767  -0.00005  -0.02625   0.11900   0.09306  -2.41461
   D57        1.73201  -0.00009  -0.02681   0.11759   0.09064   1.82266
   D58       -0.35038  -0.00009  -0.02761   0.14212   0.11478  -0.23560
   D59        1.55964   0.00005  -0.03168   0.13692   0.10538   1.66502
   D60       -0.48386   0.00001  -0.03224   0.13551   0.10296  -0.38090
   D61       -2.56625   0.00001  -0.03304   0.16004   0.12710  -2.43915
   D62       -3.13274  -0.00007   0.00258  -0.03935  -0.03681   3.11363
   D63        0.04787  -0.00012   0.00576  -0.04897  -0.04316   0.00471
   D64        0.29261   0.00006   0.02290  -0.09530  -0.07297   0.21964
   D65       -2.39630   0.00014   0.03313  -0.07741  -0.04470  -2.44100
   D66        2.45549   0.00001   0.02051  -0.07477  -0.05470   2.40079
   D67       -0.23342   0.00009   0.03074  -0.05688  -0.02643  -0.25985
   D68       -1.82637   0.00008   0.02250  -0.08853  -0.06600  -1.89237
   D69        1.76791   0.00016   0.03273  -0.07064  -0.03773   1.73017
         Item               Value     Threshold  Converged?
 Maximum Force            0.000351     0.000450     YES
 RMS     Force            0.000106     0.000300     YES
 Maximum Displacement     0.490290     0.001800     NO 
 RMS     Displacement     0.105895     0.001200     NO 
 Predicted change in Energy=-3.364047D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 19:23:55 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.265194   -2.135087    1.062697
      2          6           0        2.552340   -0.766243    0.445088
      3          1           0        1.204455   -2.357323    1.031043
      4          1           0        2.596201   -2.136665    2.096105
      5          1           0        2.804765   -2.918287    0.541700
      6          6           0        2.154752   -0.762570   -1.020101
      7          7           0        1.796649    0.295380    1.129988
      8          1           0        3.617470   -0.561060    0.510791
      9          1           0        2.324777    1.157001    1.128976
     10          1           0        1.667832    0.049687    2.101683
     11          8           0        2.926623   -1.394170   -1.874128
     12          1           0        3.733006   -1.741336   -1.486765
     13          8           0        1.141751   -0.231557   -1.417568
     14          1           0       -3.424562    0.442015    0.372070
     15          8           0       -0.859637   -0.956908    0.918101
     16          1           0       -2.895295   -1.343157   -2.048227
     17          6           0       -2.740318   -0.091784   -0.282277
     18          6           0       -2.031598   -1.091569    0.610468
     19          6           0       -3.536179   -0.737578   -1.413826
     20          8           0       -2.689808   -2.104917    1.097951
     21          1           0       -3.990161    0.044385   -2.011738
     22          1           0       -3.611229   -2.134145    0.833251
     23          1           0       -2.097649    1.806869   -0.740626
     24          7           0       -1.731218    0.866408   -0.759886
     25          1           0       -1.491765    0.677575   -1.724702
     26          1           0       -4.340535   -1.365588   -1.045146
     27         29           0        0.026793    0.773231    0.248493
     28         17           0        0.383476    3.024918    0.327666
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528931   0.000000
     3  H    1.084232   2.166027   0.000000
     4  H    1.085127   2.146122   1.766354   0.000000
     5  H    1.084424   2.168951   1.764973   1.752314   0.000000
     6  C    2.496808   1.518180   2.766494   3.434204   2.740230
     7  N    2.476133   1.472141   2.719801   2.736332   3.419070
     8  H    2.147280   1.086701   3.052845   2.457385   2.493585
     9  H    3.293295   2.053864   3.689877   3.443436   4.145269
    10  H    2.491902   2.047536   2.674825   2.375298   3.540485
    11  O    3.100224   2.431696   3.511914   4.052558   2.859022
    12  H    2.968041   2.465123   3.621100   3.779625   2.522205
    13  O    3.322239   2.396902   3.243225   4.253324   3.717912
    14  H    6.284247   6.098244   5.449619   6.772849   7.079896
    15  O    3.342692   3.449882   2.496877   3.836970   4.173311
    16  H    6.077470   6.018818   5.226699   6.925436   6.455961
    17  C    5.571283   5.384810   4.734840   6.190046   6.278216
    18  C    4.444757   4.598442   3.500151   4.971506   5.170303
    19  C    6.460816   6.366039   5.574457   7.202996   6.984780
    20  O    4.955219   5.449623   3.903007   5.379518   5.582232
    21  H    7.302857   7.035441   6.481570   8.062972   7.840185
    22  H    5.880901   6.325457   4.824908   6.334587   6.470306
    23  H    6.150236   5.445110   5.602071   6.755053   6.928574
    24  N    5.319972   4.739872   4.713602   5.991802   6.049230
    25  H    5.458517   4.811173   4.906561   6.263384   6.043755
    26  H    6.976446   7.077552   6.003417   7.653779   7.482264
    27  Cu   3.759213   2.964290   3.435060   4.299189   4.629298
    28  Cl   5.541371   4.369286   5.489742   5.887739   6.421070
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.422886   0.000000
     8  H    2.126919   2.105299   0.000000
     9  H    2.886554   1.010600   2.237173   0.000000
    10  H    3.262267   1.010520   2.589409   1.613654   0.000000
    11  O    1.313037   3.627138   2.619004   3.986142   4.413202
    12  H    1.914848   3.839933   2.323065   4.150369   4.511060
    13  O    1.210836   2.682648   3.155365   3.132497   3.569452
    14  H    5.875194   5.277972   7.114466   5.842860   5.392398
    15  O    3.589002   2.944313   4.512991   3.827999   2.966850
    16  H    5.186240   5.899168   7.041048   6.602617   6.323281
    17  C    4.995602   4.767437   6.424223   5.404284   5.013488
    18  C    4.504721   4.104753   5.674799   4.929799   4.148731
    19  C    5.704589   5.998087   7.410129   6.663789   6.329322
    20  O    5.455070   5.088295   6.519970   5.982235   4.963750
    21  H    6.276502   6.589432   8.037772   7.140059   6.995223
    22  H    6.209884   5.935974   7.404908   6.793766   5.852053
    23  H    4.976247   4.577046   6.311555   4.845162   5.034407
    24  N    4.221616   4.042715   5.679855   4.483675   4.517649
    25  H    3.983411   4.371383   5.712787   4.789501   5.001851
    26  H    6.523267   6.719751   8.148500   7.450950   6.928637
    27  Cu   2.914828   2.034150   3.839544   2.490635   2.578922
    28  Cl   4.393058   3.176658   4.832338   2.810669   3.694415
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959598   0.000000
    13  O    2.178504   2.999803   0.000000
    14  H    6.982444   7.710581   4.950528   0.000000
    15  O    4.724775   5.243193   3.160228   2.972201   0.000000
    16  H    5.824743   6.663944   4.234515   3.053653   3.618313
    17  C    6.028632   6.787910   4.047083   1.086877   2.392970
    18  C    5.554163   6.168568   3.862990   2.085441   1.219124
    19  C    6.512358   7.338522   4.705221   2.143203   3.556665
    20  O    6.393958   6.932927   4.951581   2.748387   2.167901
    21  H    7.066136   7.944287   5.173558   2.482045   4.403036
    22  H    7.114841   7.711974   5.592571   2.623763   2.994051
    23  H    6.064222   6.866077   3.886792   2.204908   3.452900
    24  N    5.295963   6.098067   3.145159   2.080588   2.626743
    25  H    4.882275   5.762462   2.802902   2.861406   3.171046
    26  H    7.314343   8.094336   5.610721   2.472840   4.017214
    27  Cu   4.196684   4.803142   2.242430   3.469413   2.056092
    28  Cl   5.553722   6.101532   3.771666   4.601578   4.212943
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.169914   0.000000
    18  C    2.806764   1.516194   0.000000
    19  C    1.086243   1.526711   2.546927   0.000000
    20  O    3.243599   2.441369   1.302979   2.982446   0.000000
    21  H    1.767862   2.138150   3.464437   1.084003   3.997571
    22  H    3.072643   2.484779   1.905737   2.646769   0.959134
    23  H    3.502673   2.056208   3.198556   2.999463   4.362693
    24  N    2.810173   1.471232   2.408687   2.501658   3.633074
    25  H    2.481516   2.057034   2.978977   2.505780   4.140645
    26  H    1.759373   2.182943   2.854354   1.085039   2.804349
    27  Cu   4.276986   2.947349   2.800977   4.211961   4.047867
    28  Cl   5.956113   4.454655   4.781006   5.705512   6.029396
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.603268   0.000000
    23  H    2.881611   4.505509   0.000000
    24  N    2.710291   3.882763   1.009510   0.000000
    25  H    2.593319   4.352128   1.615799   1.011862   0.000000
    26  H    1.745017   2.156604   3.897148   3.445536   3.570967
    27  Cu   4.666453   4.693610   2.561253   2.028821   2.491719
    28  Cl   5.786631   6.544403   2.963254   3.211521   3.638511
                   26         27         28
    26  H    0.000000
    27  Cu   5.032057   0.000000
    28  Cl   6.593743   2.281138   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.77D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.279919   -2.104477   -1.092445
      2          6           0       -2.558072   -0.751264   -0.437407
      3          1           0       -1.219676   -2.330591   -1.074664
      4          1           0       -2.618734   -2.078281   -2.122988
      5          1           0       -2.818000   -2.899325   -0.587805
      6          6           0       -2.149406   -0.786758    1.024305
      7          7           0       -1.804239    0.325524   -1.100328
      8          1           0       -3.623016   -0.541301   -0.489632
      9          1           0       -2.329627    1.188385   -1.072960
     10          1           0       -1.683548    0.104729   -2.079018
     11          8           0       -2.916784   -1.438007    1.867556
     12          1           0       -3.727163   -1.772628    1.477502
     13          8           0       -1.131761   -0.269225    1.427644
     14          1           0        3.422990    0.437033   -0.378780
     15          8           0        0.849614   -0.939679   -0.941256
     16          1           0        2.906415   -1.408723    1.998430
     17          6           0        2.742033   -0.111530    0.266727
     18          6           0        2.023437   -1.085732   -0.646177
     19          6           0        3.544390   -0.788795    1.375052
     20          8           0        2.674745   -2.088040   -1.164763
     21          1           0        4.005342   -0.023943    1.989535
     22          1           0        3.598045   -2.126843   -0.907957
     23          1           0        2.108835    1.776491    0.779005
     24          7           0        1.739599    0.836933    0.776695
     25          1           0        1.506854    0.623855    1.738096
     26          1           0        4.343952   -1.409408    0.984092
     27         29           0       -0.026272    0.775127   -0.220298
     28         17           0       -0.376446    3.029154   -0.238386
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5943248      0.4110566      0.3154718
 Leave Link  202 at Wed Jul 28 19:23:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1579.8971062387 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2141
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     133
 GePol: Fraction of low-weight points (<1% of avg)   =       6.21%
 GePol: Cavity surface area                          =    288.376 Ang**2
 GePol: Cavity volume                                =    302.255 Ang**3
 Leave Link  301 at Wed Jul 28 19:23:55 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.95D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.95D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 19:23:56 2021, MaxMem=  4294967296 cpu:         8.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 19:23:56 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-46066.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999855   -0.015821    0.001520   -0.006102 Ang=  -1.95 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05135685684    
 Leave Link  401 at Wed Jul 28 19:23:59 2021, MaxMem=  4294967296 cpu:        34.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13751643.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2113.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.84D-15 for   1873    150.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2113.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.48D-10 for   1924   1575.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.77D-15 for   1168.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.68D-15 for   1214    737.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    219.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.45D-16 for   2119    783.
 E= -2747.57095479891    
 DIIS: error= 1.26D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.57095479891     IErMin= 1 ErrMin= 1.26D-02
 ErrMax= 1.26D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01
 IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.90D-02 MaxDP=1.42D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.77D-02    CP:  1.78D+00
 E= -2744.98694886207     Delta-E=        2.584005936835 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.77D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.57095479891     IErMin= 1 ErrMin= 1.26D-02
 ErrMax= 6.77D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D+01 BMatP= 1.24D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.994D+00 0.600D-02
 Coeff:      0.994D+00 0.600D-02
 Gap=    -0.360 Goal=   None    Shift=    0.000
 Gap=     0.448 Goal=   None    Shift=    0.000
 RMSDP=1.38D-01 MaxDP=1.97D+01 DE= 2.58D+00 OVMax= 5.33D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.73D-03    CP:  1.01D+00 -1.79D-02
 E= -2747.58850992415     Delta-E=       -2.601561062076 Rises=F Damp=F
 DIIS: error= 1.04D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58850992415     IErMin= 3 ErrMin= 1.04D-03
 ErrMax= 1.04D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.29D-03 BMatP= 1.24D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-01 0.110D-01 0.102D+01
 Coeff:     -0.345D-01 0.110D-01 0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.61D-04 MaxDP=1.21D-01 DE=-2.60D+00 OVMax= 7.20D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.91D-04    CP:  1.01D+00 -6.73D-03  9.73D-01
 E= -2747.58943813714     Delta-E=       -0.000928212989 Rises=F Damp=F
 DIIS: error= 2.30D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58943813714     IErMin= 4 ErrMin= 2.30D-04
 ErrMax= 2.30D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.97D-04 BMatP= 4.29D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-01 0.192D-02 0.156D+00 0.854D+00
 Coeff:     -0.127D-01 0.192D-02 0.156D+00 0.854D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.12D-04 MaxDP=7.67D-02 DE=-9.28D-04 OVMax= 3.51D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.90D-04    CP:  1.01D+00 -5.44D-03  9.26D-01  1.18D+00
 E= -2747.58948792302     Delta-E=       -0.000049785885 Rises=F Damp=F
 DIIS: error= 1.85D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58948792302     IErMin= 5 ErrMin= 1.85D-04
 ErrMax= 1.85D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-04 BMatP= 2.97D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-02-0.444D-03-0.364D-01 0.461D+00 0.578D+00
 Coeff:     -0.276D-02-0.444D-03-0.364D-01 0.461D+00 0.578D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.74D-05 MaxDP=1.34D-02 DE=-4.98D-05 OVMax= 1.83D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.39D-05    CP:  1.01D+00 -5.44D-03  9.37D-01  1.18D+00  8.58D-01
 E= -2747.58952868903     Delta-E=       -0.000040766005 Rises=F Damp=F
 DIIS: error= 3.78D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58952868903     IErMin= 6 ErrMin= 3.78D-05
 ErrMax= 3.78D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.72D-06 BMatP= 2.07D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.880D-03-0.382D-03-0.728D-02 0.658D-01 0.152D+00 0.790D+00
 Coeff:     -0.880D-03-0.382D-03-0.728D-02 0.658D-01 0.152D+00 0.790D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.47D-05 MaxDP=1.12D-02 DE=-4.08D-05 OVMax= 5.39D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.55D-05    CP:  1.01D+00 -5.92D-03  9.41D-01  1.15D+00  7.88D-01
                    CP:  1.01D+00
 E= -2747.58953166872     Delta-E=       -0.000002979688 Rises=F Damp=F
 DIIS: error= 2.81D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58953166872     IErMin= 7 ErrMin= 2.81D-05
 ErrMax= 2.81D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.45D-06 BMatP= 9.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-03-0.107D-03 0.893D-02-0.643D-01-0.584D-01 0.289D+00
 Coeff-Com:  0.825D+00
 Coeff:     -0.147D-03-0.107D-03 0.893D-02-0.643D-01-0.584D-01 0.289D+00
 Coeff:      0.825D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.12D-05 MaxDP=3.77D-03 DE=-2.98D-06 OVMax= 5.06D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  1.01D+00 -6.25D-03  9.45D-01  1.13D+00  7.73D-01
                    CP:  1.11D+00  1.25D+00
 E= -2747.58953283061     Delta-E=       -0.000001161899 Rises=F Damp=F
 DIIS: error= 2.52D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58953283061     IErMin= 8 ErrMin= 2.52D-05
 ErrMax= 2.52D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.63D-07 BMatP= 2.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.776D-04 0.960D-05 0.206D-02-0.218D-01-0.308D-01-0.393D-01
 Coeff-Com:  0.246D+00 0.843D+00
 Coeff:      0.776D-04 0.960D-05 0.206D-02-0.218D-01-0.308D-01-0.393D-01
 Coeff:      0.246D+00 0.843D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=2.02D-03 DE=-1.16D-06 OVMax= 4.43D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.54D-06    CP:  1.01D+00 -6.25D-03  9.44D-01  1.13D+00  7.81D-01
                    CP:  1.12D+00  1.32D+00  1.40D+00
 E= -2747.58953331674     Delta-E=       -0.000000486123 Rises=F Damp=F
 DIIS: error= 2.27D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58953331674     IErMin= 9 ErrMin= 2.27D-05
 ErrMax= 2.27D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.24D-07 BMatP= 4.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.424D-04 0.193D-04-0.782D-03 0.686D-02 0.391D-02-0.629D-01
 Coeff-Com: -0.122D+00 0.149D+00 0.103D+01
 Coeff:      0.424D-04 0.193D-04-0.782D-03 0.686D-02 0.391D-02-0.629D-01
 Coeff:     -0.122D+00 0.149D+00 0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.18D-06 MaxDP=1.27D-03 DE=-4.86D-07 OVMax= 4.92D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.19D-06    CP:  1.01D+00 -6.26D-03  9.44D-01  1.12D+00  7.85D-01
                    CP:  1.13D+00  1.36D+00  1.77D+00  1.65D+00
 E= -2747.58953372006     Delta-E=       -0.000000403318 Rises=F Damp=F
 DIIS: error= 1.97D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58953372006     IErMin=10 ErrMin= 1.97D-05
 ErrMax= 1.97D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-07 BMatP= 2.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.529D-04-0.983D-05 0.462D-03 0.626D-02 0.969D-02 0.256D-01
 Coeff-Com: -0.125D+00-0.516D+00-0.982D-01 0.170D+01
 Coeff:     -0.529D-04-0.983D-05 0.462D-03 0.626D-02 0.969D-02 0.256D-01
 Coeff:     -0.125D+00-0.516D+00-0.982D-01 0.170D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.24D-05 MaxDP=1.45D-03 DE=-4.03D-07 OVMax= 8.70D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.78D-06    CP:  1.01D+00 -6.29D-03  9.44D-01  1.12D+00  7.86D-01
                    CP:  1.15D+00  1.38D+00  2.30D+00  2.76D+00  2.20D+00
 E= -2747.58953427096     Delta-E=       -0.000000550903 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58953427096     IErMin=11 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.43D-08 BMatP= 1.52D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.467D-04-0.137D-04-0.135D-03-0.224D-02 0.228D-02 0.648D-01
 Coeff-Com:  0.991D-01-0.212D+00-0.978D+00 0.239D+00 0.179D+01
 Coeff:     -0.467D-04-0.137D-04-0.135D-03-0.224D-02 0.228D-02 0.648D-01
 Coeff:      0.991D-01-0.212D+00-0.978D+00 0.239D+00 0.179D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.46D-05 MaxDP=2.04D-03 DE=-5.51D-07 OVMax= 1.20D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.20D-06    CP:  1.01D+00 -6.28D-03  9.44D-01  1.12D+00  7.92D-01
                    CP:  1.16D+00  1.37D+00  2.81D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00
 E= -2747.58953473591     Delta-E=       -0.000000464956 Rises=F Damp=F
 DIIS: error= 5.55D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58953473591     IErMin=12 ErrMin= 5.55D-06
 ErrMax= 5.55D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.51D-08 BMatP= 8.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-04 0.943D-07-0.169D-02-0.231D-03 0.180D-02 0.209D-01
 Coeff-Com:  0.103D+00 0.149D+00-0.402D+00-0.708D+00 0.765D+00 0.107D+01
 Coeff:      0.205D-04 0.943D-07-0.169D-02-0.231D-03 0.180D-02 0.209D-01
 Coeff:      0.103D+00 0.149D+00-0.402D+00-0.708D+00 0.765D+00 0.107D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.67D-06 MaxDP=1.09D-03 DE=-4.65D-07 OVMax= 7.03D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.84D-06    CP:  1.01D+00 -6.25D-03  9.43D-01  1.12D+00  7.97D-01
                    CP:  1.16D+00  1.36D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.67D+00
 E= -2747.58953484886     Delta-E=       -0.000000112945 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58953484886     IErMin=13 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.64D-09 BMatP= 3.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-04 0.374D-05-0.592D-03 0.338D-03 0.308D-03-0.232D-02
 Coeff-Com:  0.117D-01 0.561D-01 0.434D-01-0.175D+00-0.125D+00 0.231D+00
 Coeff-Com:  0.960D+00
 Coeff:      0.213D-04 0.374D-05-0.592D-03 0.338D-03 0.308D-03-0.232D-02
 Coeff:      0.117D-01 0.561D-01 0.434D-01-0.175D+00-0.125D+00 0.231D+00
 Coeff:      0.960D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.95D-06 MaxDP=1.66D-04 DE=-1.13D-07 OVMax= 1.69D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.01D+00 -6.24D-03  9.43D-01  1.12D+00  7.97D-01
                    CP:  1.16D+00  1.34D+00  2.91D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.75D+00  1.42D+00
 E= -2747.58953485796     Delta-E=       -0.000000009103 Rises=F Damp=F
 DIIS: error= 8.83D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58953485796     IErMin=14 ErrMin= 8.83D-07
 ErrMax= 8.83D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-09 BMatP= 4.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-05 0.847D-06 0.172D-03-0.152D-03-0.357D-03-0.140D-02
 Coeff-Com: -0.136D-01-0.299D-01 0.520D-01 0.124D+00-0.132D+00-0.171D+00
 Coeff-Com:  0.171D+00 0.100D+01
 Coeff:      0.328D-05 0.847D-06 0.172D-03-0.152D-03-0.357D-03-0.140D-02
 Coeff:     -0.136D-01-0.299D-01 0.520D-01 0.124D+00-0.132D+00-0.171D+00
 Coeff:      0.171D+00 0.100D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.65D-04 DE=-9.10D-09 OVMax= 5.04D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.16D-07    CP:  1.01D+00 -6.24D-03  9.43D-01  1.12D+00  7.98D-01
                    CP:  1.16D+00  1.34D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.72D+00  1.58D+00  1.42D+00
 E= -2747.58953485962     Delta-E=       -0.000000001654 Rises=F Damp=F
 DIIS: error= 7.24D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58953485962     IErMin=15 ErrMin= 7.24D-07
 ErrMax= 7.24D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.11D-10 BMatP= 1.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-05-0.577D-06 0.244D-03-0.161D-03-0.262D-03-0.112D-03
 Coeff-Com: -0.974D-02-0.303D-01 0.123D-01 0.112D+00-0.278D-01-0.154D+00
 Coeff-Com: -0.197D+00 0.506D+00 0.789D+00
 Coeff:     -0.375D-05-0.577D-06 0.244D-03-0.161D-03-0.262D-03-0.112D-03
 Coeff:     -0.974D-02-0.303D-01 0.123D-01 0.112D+00-0.278D-01-0.154D+00
 Coeff:     -0.197D+00 0.506D+00 0.789D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.19D-07 MaxDP=6.45D-05 DE=-1.65D-09 OVMax= 2.97D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  1.01D+00 -6.24D-03  9.43D-01  1.12D+00  7.98D-01
                    CP:  1.16D+00  1.34D+00  2.85D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.71D+00  1.65D+00  1.61D+00  1.46D+00
 E= -2747.58953486059     Delta-E=       -0.000000000970 Rises=F Damp=F
 DIIS: error= 5.81D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58953486059     IErMin=16 ErrMin= 5.81D-07
 ErrMax= 5.81D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.68D-10 BMatP= 7.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.269D-05-0.238D-06 0.924D-05-0.321D-04-0.155D-04 0.228D-03
 Coeff-Com:  0.320D-02 0.729D-02-0.141D-01-0.308D-01 0.399D-01 0.428D-01
 Coeff-Com: -0.852D-01-0.286D+00 0.107D+00 0.122D+01
 Coeff:     -0.269D-05-0.238D-06 0.924D-05-0.321D-04-0.155D-04 0.228D-03
 Coeff:      0.320D-02 0.729D-02-0.141D-01-0.308D-01 0.399D-01 0.428D-01
 Coeff:     -0.852D-01-0.286D+00 0.107D+00 0.122D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.59D-07 MaxDP=4.49D-05 DE=-9.70D-10 OVMax= 3.02D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  1.01D+00 -6.24D-03  9.43D-01  1.12D+00  7.98D-01
                    CP:  1.17D+00  1.34D+00  2.85D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.71D+00  1.67D+00  1.69D+00  1.53D+00
                    CP:  1.28D+00
 E= -2747.58953486149     Delta-E=       -0.000000000909 Rises=F Damp=F
 DIIS: error= 5.01D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58953486149     IErMin=17 ErrMin= 5.01D-07
 ErrMax= 5.01D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.46D-10 BMatP= 3.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-05 0.119D-06-0.269D-03 0.284D-03 0.435D-03 0.902D-04
 Coeff-Com:  0.944D-02 0.324D-01-0.127D-01-0.118D+00 0.355D-01 0.160D+00
 Coeff-Com:  0.159D+00-0.589D+00-0.737D+00 0.353D+00 0.171D+01
 Coeff:      0.281D-05 0.119D-06-0.269D-03 0.284D-03 0.435D-03 0.902D-04
 Coeff:      0.944D-02 0.324D-01-0.127D-01-0.118D+00 0.355D-01 0.160D+00
 Coeff:      0.159D+00-0.589D+00-0.737D+00 0.353D+00 0.171D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.21D-07 MaxDP=2.70D-05 DE=-9.09D-10 OVMax= 5.39D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.17D-07    CP:  1.01D+00 -6.24D-03  9.43D-01  1.12D+00  7.98D-01
                    CP:  1.17D+00  1.34D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.73D+00  1.66D+00  1.73D+00  1.48D+00
                    CP:  1.80D+00  2.70D+00
 E= -2747.58953486251     Delta-E=       -0.000000001016 Rises=F Damp=F
 DIIS: error= 3.12D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58953486251     IErMin=18 ErrMin= 3.12D-07
 ErrMax= 3.12D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-10 BMatP= 2.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-05 0.303D-06 0.946D-05-0.249D-04-0.634D-04-0.331D-03
 Coeff-Com: -0.249D-02-0.412D-02 0.114D-01 0.200D-01-0.293D-01-0.311D-01
 Coeff-Com:  0.653D-01 0.216D+00-0.526D-01-0.907D+00-0.454D-01 0.176D+01
 Coeff:      0.190D-05 0.303D-06 0.946D-05-0.249D-04-0.634D-04-0.331D-03
 Coeff:     -0.249D-02-0.412D-02 0.114D-01 0.200D-01-0.293D-01-0.311D-01
 Coeff:      0.653D-01 0.216D+00-0.526D-01-0.907D+00-0.454D-01 0.176D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.89D-07 MaxDP=5.99D-05 DE=-1.02D-09 OVMax= 5.34D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.21D-07    CP:  1.01D+00 -6.24D-03  9.43D-01  1.12D+00  7.98D-01
                    CP:  1.16D+00  1.34D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.75D+00  1.63D+00  1.69D+00  1.25D+00
                    CP:  2.04D+00  3.00D+00  2.23D+00
 E= -2747.58953486318     Delta-E=       -0.000000000667 Rises=F Damp=F
 DIIS: error= 1.19D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58953486318     IErMin=19 ErrMin= 1.19D-07
 ErrMax= 1.19D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.44D-11 BMatP= 1.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.749D-06-0.201D-07 0.997D-04-0.139D-03-0.211D-03-0.133D-03
 Coeff-Com: -0.310D-02-0.101D-01 0.475D-02 0.372D-01-0.123D-01-0.519D-01
 Coeff-Com: -0.437D-01 0.202D+00 0.239D+00-0.162D+00-0.581D+00 0.111D+00
 Coeff-Com:  0.127D+01
 Coeff:     -0.749D-06-0.201D-07 0.997D-04-0.139D-03-0.211D-03-0.133D-03
 Coeff:     -0.310D-02-0.101D-01 0.475D-02 0.372D-01-0.123D-01-0.519D-01
 Coeff:     -0.437D-01 0.202D+00 0.239D+00-0.162D+00-0.581D+00 0.111D+00
 Coeff:      0.127D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.31D-07 MaxDP=3.58D-05 DE=-6.67D-10 OVMax= 2.14D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.78D-08    CP:  1.01D+00 -6.24D-03  9.43D-01  1.12D+00  7.97D-01
                    CP:  1.16D+00  1.34D+00  2.88D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.76D+00  1.62D+00  1.66D+00  1.12D+00
                    CP:  2.23D+00  3.00D+00  2.63D+00  1.44D+00
 E= -2747.58953486327     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 4.89D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58953486327     IErMin=20 ErrMin= 4.89D-08
 ErrMax= 4.89D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.94D-12 BMatP= 2.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.550D-06-0.702D-07 0.153D-04-0.182D-04-0.212D-04 0.851D-04
 Coeff-Com:  0.462D-04-0.108D-02-0.230D-02 0.262D-02 0.520D-02-0.250D-02
 Coeff-Com: -0.236D-01-0.161D-01 0.545D-01 0.200D+00-0.103D+00-0.411D+00
 Coeff-Com:  0.257D+00 0.104D+01
 Coeff:     -0.550D-06-0.702D-07 0.153D-04-0.182D-04-0.212D-04 0.851D-04
 Coeff:      0.462D-04-0.108D-02-0.230D-02 0.262D-02 0.520D-02-0.250D-02
 Coeff:     -0.236D-01-0.161D-01 0.545D-01 0.200D+00-0.103D+00-0.411D+00
 Coeff:      0.257D+00 0.104D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.26D-08 MaxDP=6.62D-06 DE=-9.37D-11 OVMax= 5.98D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58953486337     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 2.99D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58953486337     IErMin=20 ErrMin= 2.99D-08
 ErrMax= 2.99D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-12 BMatP= 6.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-06-0.390D-04 0.624D-04 0.938D-04 0.116D-03 0.130D-02
 Coeff-Com:  0.375D-02-0.291D-02-0.142D-01 0.681D-02 0.204D-01 0.986D-02
 Coeff-Com: -0.915D-01-0.815D-01 0.136D+00 0.212D+00-0.188D+00-0.443D+00
 Coeff-Com:  0.340D+00 0.109D+01
 Coeff:      0.102D-06-0.390D-04 0.624D-04 0.938D-04 0.116D-03 0.130D-02
 Coeff:      0.375D-02-0.291D-02-0.142D-01 0.681D-02 0.204D-01 0.986D-02
 Coeff:     -0.915D-01-0.815D-01 0.136D+00 0.212D+00-0.188D+00-0.443D+00
 Coeff:      0.340D+00 0.109D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.86D-08 MaxDP=6.75D-06 DE=-1.04D-10 OVMax= 3.08D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.77D-08    CP:  1.00D+00
 E= -2747.58953486330     Delta-E=        0.000000000077 Rises=F Damp=F
 DIIS: error= 1.70D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58953486337     IErMin=20 ErrMin= 1.70D-08
 ErrMax= 1.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.14D-13 BMatP= 2.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.789D-05 0.140D-04 0.216D-04 0.400D-04 0.976D-04 0.369D-03
 Coeff-Com: -0.652D-04-0.141D-02-0.724D-04 0.217D-02 0.401D-02-0.632D-02
 Coeff-Com: -0.158D-01-0.242D-01 0.440D-01 0.563D-01-0.108D+00-0.170D+00
 Coeff-Com:  0.145D+00 0.107D+01
 Coeff:     -0.789D-05 0.140D-04 0.216D-04 0.400D-04 0.976D-04 0.369D-03
 Coeff:     -0.652D-04-0.141D-02-0.724D-04 0.217D-02 0.401D-02-0.632D-02
 Coeff:     -0.158D-01-0.242D-01 0.440D-01 0.563D-01-0.108D+00-0.170D+00
 Coeff:      0.145D+00 0.107D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.68D-08 MaxDP=7.16D-06 DE= 7.73D-11 OVMax= 7.86D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.93D-08    CP:  1.00D+00  1.47D+00
 E= -2747.58953486333     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 1.40D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58953486337     IErMin=20 ErrMin= 1.40D-08
 ErrMax= 1.40D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D-13 BMatP= 5.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-05-0.133D-05-0.400D-05-0.646D-04-0.113D-03 0.222D-03
 Coeff-Com:  0.491D-03-0.602D-03-0.783D-03 0.130D-02 0.697D-02 0.724D-03
 Coeff-Com: -0.238D-01-0.105D-01 0.461D-01 0.322D-01-0.105D+00-0.155D+00
 Coeff-Com:  0.238D+00 0.970D+00
 Coeff:     -0.130D-05-0.133D-05-0.400D-05-0.646D-04-0.113D-03 0.222D-03
 Coeff:      0.491D-03-0.602D-03-0.783D-03 0.130D-02 0.697D-02 0.724D-03
 Coeff:     -0.238D-01-0.105D-01 0.461D-01 0.322D-01-0.105D+00-0.155D+00
 Coeff:      0.238D+00 0.970D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=2.17D-06 DE=-3.00D-11 OVMax= 2.89D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.35D-09    CP:  1.00D+00  1.72D+00  1.26D+00
 E= -2747.58953486338     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 1.23D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58953486338     IErMin=20 ErrMin= 1.23D-08
 ErrMax= 1.23D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-13 BMatP= 1.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.596D-06-0.141D-04 0.176D-04 0.108D-03-0.523D-04-0.389D-03
 Coeff-Com:  0.252D-03 0.471D-03-0.559D-04-0.158D-02-0.321D-03 0.938D-02
 Coeff-Com: -0.444D-02-0.162D-01 0.188D-01 0.466D-01-0.301D-01-0.310D+00
 Coeff-Com:  0.780D-01 0.121D+01
 Coeff:     -0.596D-06-0.141D-04 0.176D-04 0.108D-03-0.523D-04-0.389D-03
 Coeff:      0.252D-03 0.471D-03-0.559D-04-0.158D-02-0.321D-03 0.938D-02
 Coeff:     -0.444D-02-0.162D-01 0.188D-01 0.466D-01-0.301D-01-0.310D+00
 Coeff:      0.780D-01 0.121D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=1.38D-06 DE=-4.82D-11 OVMax= 3.21D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.15D-09    CP:  1.00D+00  1.84D+00  1.53D+00  1.60D+00
 E= -2747.58953486329     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58953486338     IErMin=20 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.26D-14 BMatP= 1.08D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.361D-05 0.410D-04 0.140D-03-0.103D-03-0.476D-03 0.370D-03
 Coeff-Com:  0.619D-03-0.611D-03-0.441D-02-0.617D-03 0.146D-01 0.568D-02
 Coeff-Com: -0.284D-01-0.147D-01 0.681D-01 0.797D-01-0.214D+00-0.499D+00
 Coeff-Com:  0.320D+00 0.127D+01
 Coeff:     -0.361D-05 0.410D-04 0.140D-03-0.103D-03-0.476D-03 0.370D-03
 Coeff:      0.619D-03-0.611D-03-0.441D-02-0.617D-03 0.146D-01 0.568D-02
 Coeff:     -0.284D-01-0.147D-01 0.681D-01 0.797D-01-0.214D+00-0.499D+00
 Coeff:      0.320D+00 0.127D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.95D-08 MaxDP=2.50D-06 DE= 8.55D-11 OVMax= 3.88D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.51D-09    CP:  1.00D+00  1.93D+00  2.00D+00  2.10D+00  2.21D+00
 E= -2747.58953486332     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 7.88D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58953486338     IErMin=20 ErrMin= 7.88D-09
 ErrMax= 7.88D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.35D-14 BMatP= 7.26D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.48D-15
 Inversion failed.  Reducing to 19 matrices.
 Coeff-Com:  0.105D-04 0.573D-04 0.104D-03-0.138D-03-0.230D-03-0.168D-03
 Coeff-Com: -0.817D-04 0.687D-03-0.366D-02 0.385D-02 0.626D-02-0.150D-01
 Coeff-Com: -0.253D-01 0.350D-01 0.209D+00-0.128D+00-0.950D+00 0.117D+00
 Coeff-Com:  0.175D+01
 Coeff:      0.105D-04 0.573D-04 0.104D-03-0.138D-03-0.230D-03-0.168D-03
 Coeff:     -0.817D-04 0.687D-03-0.366D-02 0.385D-02 0.626D-02-0.150D-01
 Coeff:     -0.253D-01 0.350D-01 0.209D+00-0.128D+00-0.950D+00 0.117D+00
 Coeff:      0.175D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.54D-08 MaxDP=3.04D-06 DE=-2.82D-11 OVMax= 5.61D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.06D-09    CP:  1.00D+00  2.11D+00  2.63D+00  2.95D+00  3.00D+00
                    CP:  2.48D+00
 E= -2747.58953486337     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 4.43D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58953486338     IErMin=20 ErrMin= 4.43D-09
 ErrMax= 4.43D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.79D-14 BMatP= 4.35D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.71D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.71D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.76D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.06D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.29D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.235D-03 0.982D-03-0.121D-04-0.656D-02-0.163D-02 0.155D-01
 Coeff-Com:  0.548D-02-0.492D-01-0.392D-01 0.199D+00 0.301D+00-0.466D+00
 Coeff-Com: -0.867D+00 0.387D+00 0.152D+01
 Coeff:      0.235D-03 0.982D-03-0.121D-04-0.656D-02-0.163D-02 0.155D-01
 Coeff:      0.548D-02-0.492D-01-0.392D-01 0.199D+00 0.301D+00-0.466D+00
 Coeff:     -0.867D+00 0.387D+00 0.152D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.28D-08 MaxDP=2.66D-06 DE=-5.37D-11 OVMax= 5.51D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.81D-09    CP:  1.00D+00  2.31D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.75D+00
 E= -2747.58953486333     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 1.17D-09 at cycle  28 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.58953486338     IErMin=16 ErrMin= 1.17D-09
 ErrMax= 1.17D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.79D-15 BMatP= 1.79D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.26D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.620D-03 0.182D-03-0.115D-02-0.101D-02 0.182D-02 0.164D-02
 Coeff-Com: -0.425D-02-0.679D-02 0.706D-02 0.547D-01 0.779D-01-0.127D+00
 Coeff-Com: -0.274D+00 0.180D+00 0.109D+01
 Coeff:      0.620D-03 0.182D-03-0.115D-02-0.101D-02 0.182D-02 0.164D-02
 Coeff:     -0.425D-02-0.679D-02 0.706D-02 0.547D-01 0.779D-01-0.127D+00
 Coeff:     -0.274D+00 0.180D+00 0.109D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.87D-09 MaxDP=1.00D-06 DE= 4.00D-11 OVMax= 1.49D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.87D-09    CP:  1.00D+00  2.36D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.49D+00
 E= -2747.58953486335     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 7.98D-10 at cycle  29 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2747.58953486338     IErMin=16 ErrMin= 7.98D-10
 ErrMax= 7.98D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-15 BMatP= 2.79D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.80D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.919D-04 0.111D-02-0.569D-03-0.234D-02 0.249D-02 0.848D-02
 Coeff-Com: -0.200D-02-0.522D-01-0.239D-01 0.178D+00 0.102D+00-0.261D+00
 Coeff-Com: -0.181D+00 0.493D+00 0.740D+00
 Coeff:     -0.919D-04 0.111D-02-0.569D-03-0.234D-02 0.249D-02 0.848D-02
 Coeff:     -0.200D-02-0.522D-01-0.239D-01 0.178D+00 0.102D+00-0.261D+00
 Coeff:     -0.181D+00 0.493D+00 0.740D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.29D-09 MaxDP=3.30D-07 DE=-1.64D-11 OVMax= 3.00D-08

 Error on total polarization charges =  0.01463
 SCF Done:  E(UBHandHLYP) =  -2747.58953486     A.U. after   29 cycles
            NFock= 29  Conv=0.23D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180729150D+03 PE=-9.666872921577D+03 EE= 2.600205551325D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Wed Jul 28 19:27:54 2021, MaxMem=  4294967296 cpu:      3735.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17910801D+03


 **** Warning!!: The largest beta MO coefficient is  0.18382176D+03

 Leave Link  801 at Wed Jul 28 19:27:55 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 19:27:56 2021, MaxMem=  4294967296 cpu:        14.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 19:27:56 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 19:31:56 2021, MaxMem=  4294967296 cpu:      3782.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.77D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.51D+00 5.22D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-01 2.00D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.55D-03 8.38D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.95D-05 7.20D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.38D-07 4.10D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.05D-09 4.81D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.94D-11 4.86D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-13 3.51D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.96D-15 4.44D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.96D-15 3.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.91 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 19:48:36 2021, MaxMem=  4294967296 cpu:     15875.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Wed Jul 28 19:48:45 2021, MaxMem=  4294967296 cpu:       135.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 19:48:45 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 19:52:08 2021, MaxMem=  4294967296 cpu:      3243.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.18042843D+00-3.39151517D+00-5.44534927D-01
 Polarizability= 1.67635138D+02 3.55520720D-01 1.59921623D+02
                 6.21101532D+00 3.10387074D+00 1.37160011D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000025783    0.000011117   -0.000020692
      2        6          -0.000008395   -0.000123703   -0.000250805
      3        1           0.000044479   -0.000006247    0.000025913
      4        1           0.000059519    0.000080932   -0.000029362
      5        1           0.000028531   -0.000021708   -0.000047873
      6        6           0.000079527    0.000077931   -0.000171558
      7        7          -0.000023361   -0.000043544   -0.000024186
      8        1          -0.000062384    0.000049185    0.000066084
      9        1          -0.000008432    0.000057409    0.000073904
     10        1          -0.000038285    0.000018040    0.000055045
     11        8          -0.000018906    0.000077243    0.000082929
     12        1           0.000109202    0.000135689    0.000208364
     13        8          -0.000055873   -0.000108150    0.000035065
     14        1          -0.000334822    0.000630132    0.000563615
     15        8          -0.000636360   -0.000352264   -0.000051511
     16        1           0.000017069    0.000670830   -0.000138827
     17        6          -0.000414584   -0.000210199    0.000306438
     18        6           0.000459874    0.000056074    0.000628431
     19        6           0.001499699   -0.000524381   -0.000261735
     20        8           0.000077050   -0.000014924   -0.000202300
     21        1           0.000108584   -0.000035154   -0.000226422
     22        1          -0.000439486   -0.000359416   -0.000396331
     23        1           0.000080373   -0.000218974    0.000152560
     24        7          -0.000026485    0.000331566   -0.000370292
     25        1          -0.000680144   -0.000443042   -0.000310526
     26        1          -0.000061594    0.000395560    0.000553357
     27       29           0.000278314   -0.000139191   -0.000193300
     28       17          -0.000058894    0.000009191   -0.000055984
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001499699 RMS     0.000306439
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 19:52:08 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001133896 RMS     0.000320181
 Search for a local minimum.
 Step number   5 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32018D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0 -1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.07927675 RMS(Int)=  0.00138670
 Iteration  2 RMS(Cart)=  0.00224493 RMS(Int)=  0.00009260
 Iteration  3 RMS(Cart)=  0.00000269 RMS(Int)=  0.00009259
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009259
 ITry= 1 IFail=0 DXMaxC= 2.65D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88926  -0.00010   0.00000  -0.00443  -0.00443   2.88483
    R2        2.04890  -0.00004   0.00000  -0.00175  -0.00175   2.04716
    R3        2.05059  -0.00001   0.00000  -0.00022  -0.00022   2.05037
    R4        2.04926   0.00005   0.00000   0.00215   0.00215   2.05142
    R5        2.86894  -0.00015   0.00000  -0.00677  -0.00677   2.86217
    R6        2.78194   0.00009   0.00000   0.00409   0.00409   2.78604
    R7        2.05357  -0.00005   0.00000  -0.00216  -0.00216   2.05140
    R8        2.48128  -0.00022   0.00000  -0.00959  -0.00959   2.47169
    R9        2.28815  -0.00002   0.00000  -0.00067  -0.00067   2.28748
   R10        1.90976   0.00005   0.00000   0.00222   0.00222   1.91197
   R11        1.90961   0.00004   0.00000   0.00167   0.00167   1.91128
   R12        3.84399   0.00006   0.00000   0.00257   0.00257   3.84656
   R13        1.81338   0.00013   0.00000   0.00566   0.00566   1.81904
   R14        2.05390   0.00087   0.00000   0.03820   0.03820   2.09210
   R15        2.30381  -0.00020   0.00000  -0.00895  -0.00891   2.29490
   R16        3.88545   0.00069   0.00000   0.03034   0.03024   3.91569
   R17        2.05270  -0.00030   0.00000  -0.01303  -0.01303   2.03967
   R18        2.86519  -0.00008   0.00000  -0.00334  -0.00321   2.86198
   R19        2.88507  -0.00101   0.00000  -0.04444  -0.04444   2.84063
   R20        2.78023  -0.00086   0.00000  -0.03808  -0.03799   2.74224
   R21        2.46227   0.00024   0.00000   0.01042   0.01042   2.47270
   R22        2.04847   0.00005   0.00000   0.00226   0.00226   2.05073
   R23        2.05043   0.00001   0.00000   0.00051   0.00051   2.05094
   R24        1.81250   0.00054   0.00000   0.02375   0.02375   1.83625
   R25        1.90770  -0.00023   0.00000  -0.01020  -0.01020   1.89750
   R26        1.91214   0.00023   0.00000   0.00997   0.00997   1.92211
   R27        3.83392  -0.00011   0.00000  -0.00465  -0.00473   3.82919
   R28        4.31073   0.00000   0.00000   0.00002   0.00002   4.31075
    A1        1.93420   0.00007   0.00000   0.00312   0.00312   1.93732
    A2        1.90573  -0.00016   0.00000  -0.00719  -0.00719   1.89854
    A3        1.93809   0.00000   0.00000   0.00013   0.00013   1.93822
    A4        1.90280   0.00004   0.00000   0.00190   0.00190   1.90470
    A5        1.90151  -0.00001   0.00000  -0.00032  -0.00032   1.90119
    A6        1.88043   0.00005   0.00000   0.00239   0.00239   1.88282
    A7        1.92072  -0.00009   0.00000  -0.00377  -0.00382   1.91690
    A8        1.94045   0.00009   0.00000   0.00393   0.00392   1.94437
    A9        1.90572   0.00001   0.00000   0.00027   0.00027   1.90600
   A10        1.88896   0.00025   0.00000   0.01104   0.01104   1.90000
   A11        1.89081  -0.00005   0.00000  -0.00225  -0.00223   1.88859
   A12        1.91649  -0.00021   0.00000  -0.00939  -0.00937   1.90712
   A13        2.06304  -0.00059   0.00000  -0.02586  -0.02586   2.03719
   A14        2.13762   0.00029   0.00000   0.01266   0.01266   2.15028
   A15        2.08203   0.00030   0.00000   0.01319   0.01319   2.09521
   A16        1.92422  -0.00036   0.00000  -0.01596  -0.01583   1.90839
   A17        1.91502  -0.00012   0.00000  -0.00520  -0.00527   1.90976
   A18        1.99811   0.00096   0.00000   0.04245   0.04249   2.04060
   A19        1.84925   0.00010   0.00000   0.00436   0.00418   1.85344
   A20        1.82758  -0.00034   0.00000  -0.01508  -0.01495   1.81263
   A21        1.94218  -0.00032   0.00000  -0.01393  -0.01412   1.92806
   A22        1.98828  -0.00035   0.00000  -0.01558  -0.01558   1.97269
   A23        2.00999  -0.00020   0.00000  -0.00888  -0.00893   2.00107
   A24        1.83759  -0.00016   0.00000  -0.00708  -0.00736   1.83023
   A25        1.90263   0.00057   0.00000   0.02530   0.02536   1.92799
   A26        1.88323   0.00016   0.00000   0.00722   0.00740   1.89063
   A27        1.98357  -0.00004   0.00000  -0.00155  -0.00137   1.98219
   A28        1.87549   0.00067   0.00000   0.02937   0.02925   1.90474
   A29        1.97407  -0.00113   0.00000  -0.05000  -0.04999   1.92409
   A30        2.12362  -0.00028   0.00000  -0.01221  -0.01206   2.11157
   A31        2.06816   0.00059   0.00000   0.02621   0.02611   2.09427
   A32        2.09092  -0.00031   0.00000  -0.01369  -0.01379   2.07713
   A33        1.94027   0.00003   0.00000   0.00138   0.00140   1.94166
   A34        1.90404  -0.00026   0.00000  -0.01125  -0.01125   1.89279
   A35        1.88930   0.00063   0.00000   0.02786   0.02788   1.91718
   A36        1.89863   0.00020   0.00000   0.00903   0.00904   1.90767
   A37        1.95998  -0.00081   0.00000  -0.03568  -0.03565   1.92432
   A38        1.86970   0.00021   0.00000   0.00910   0.00912   1.87882
   A39        1.98859   0.00025   0.00000   0.01119   0.01119   1.99978
   A40        1.93006   0.00010   0.00000   0.00446   0.00445   1.93450
   A41        1.92870  -0.00052   0.00000  -0.02274  -0.02266   1.90604
   A42        1.98567  -0.00027   0.00000  -0.01177  -0.01170   1.97397
   A43        1.85245   0.00009   0.00000   0.00391   0.00380   1.85625
   A44        1.92605   0.00005   0.00000   0.00228   0.00225   1.92831
   A45        1.83412   0.00058   0.00000   0.02541   0.02523   1.85935
   A46        1.60711   0.00055   0.00000   0.02441   0.02450   1.63161
   A47        1.65168  -0.00051   0.00000  -0.02242  -0.02245   1.62923
   A48        1.39686   0.00008   0.00000   0.00334   0.00314   1.40000
   A49        2.66098  -0.00004   0.00000  -0.00174  -0.00173   2.65926
   A50        1.67841  -0.00029   0.00000  -0.01288  -0.01277   1.66564
   A51        3.00397   0.00063   0.00000   0.02775   0.02764   3.03161
   A52        3.28735  -0.00053   0.00000  -0.02341  -0.02343   3.26392
    D1       -1.09043  -0.00017   0.00000  -0.00762  -0.00761  -1.09804
    D2        1.00228   0.00014   0.00000   0.00624   0.00624   1.00851
    D3        3.11949  -0.00006   0.00000  -0.00279  -0.00279   3.11670
    D4        3.09653  -0.00017   0.00000  -0.00730  -0.00729   3.08924
    D5       -1.09395   0.00015   0.00000   0.00656   0.00656  -1.08739
    D6        1.02326  -0.00006   0.00000  -0.00246  -0.00246   1.02080
    D7        1.02553  -0.00013   0.00000  -0.00581  -0.00580   1.01973
    D8        3.11823   0.00018   0.00000   0.00805   0.00805   3.12628
    D9       -1.04774  -0.00002   0.00000  -0.00097  -0.00098  -1.04872
   D10       -1.30240  -0.00002   0.00000  -0.00086  -0.00087  -1.30326
   D11        1.80515  -0.00002   0.00000  -0.00098  -0.00099   1.80416
   D12        2.85713  -0.00023   0.00000  -0.01036  -0.01035   2.84678
   D13       -0.31851  -0.00024   0.00000  -0.01048  -0.01047  -0.32898
   D14        0.77999  -0.00009   0.00000  -0.00409  -0.00409   0.77590
   D15       -2.39565  -0.00010   0.00000  -0.00422  -0.00422  -2.39987
   D16        2.57224  -0.00013   0.00000  -0.00582  -0.00579   2.56646
   D17        0.54195   0.00003   0.00000   0.00124   0.00125   0.54321
   D18       -1.65602  -0.00019   0.00000  -0.00858  -0.00868  -1.66470
   D19       -1.59948  -0.00002   0.00000  -0.00089  -0.00082  -1.60030
   D20        2.65342   0.00014   0.00000   0.00617   0.00622   2.65964
   D21        0.45545  -0.00008   0.00000  -0.00365  -0.00371   0.45174
   D22        0.46134  -0.00006   0.00000  -0.00246  -0.00242   0.45892
   D23       -1.56895   0.00010   0.00000   0.00460   0.00462  -1.56433
   D24        2.51627  -0.00012   0.00000  -0.00522  -0.00531   2.51096
   D25       -0.09234  -0.00008   0.00000  -0.00344  -0.00344  -0.09578
   D26        3.08219  -0.00008   0.00000  -0.00335  -0.00335   3.07885
   D27        1.29342   0.00032   0.00000   0.01416   0.01421   1.30763
   D28       -2.31465   0.00030   0.00000   0.01310   0.01305  -2.30160
   D29       -2.88056   0.00019   0.00000   0.00850   0.00846  -2.87209
   D30       -0.20545   0.00017   0.00000   0.00744   0.00731  -0.19814
   D31       -0.89032  -0.00002   0.00000  -0.00102  -0.00089  -0.89121
   D32        1.78478  -0.00005   0.00000  -0.00208  -0.00204   1.78274
   D33        0.07018  -0.00040   0.00000  -0.01771  -0.01754   0.05263
   D34       -3.03811  -0.00064   0.00000  -0.02829  -0.02825  -3.06635
   D35        3.12527  -0.00030   0.00000  -0.01332  -0.01328   3.11200
   D36       -0.16207   0.00023   0.00000   0.01009   0.01015  -0.15192
   D37        1.30742  -0.00025   0.00000  -0.01103  -0.01109   1.29632
   D38       -1.89382   0.00000   0.00000   0.00001   0.00007  -1.89375
   D39        1.21404   0.00026   0.00000   0.01147   0.01141   1.22545
   D40        2.30833  -0.00058   0.00000  -0.02551  -0.02544   2.28289
   D41       -0.86700  -0.00032   0.00000  -0.01405  -0.01409  -0.88109
   D42        0.11041   0.00041   0.00000   0.01800   0.01822   0.12863
   D43       -3.06492   0.00067   0.00000   0.02947   0.02956  -3.03535
   D44       -3.06720  -0.00025   0.00000  -0.01092  -0.01101  -3.07821
   D45        1.11902  -0.00008   0.00000  -0.00367  -0.00377   1.11524
   D46       -0.94749   0.00002   0.00000   0.00088   0.00078  -0.94671
   D47       -1.02367  -0.00009   0.00000  -0.00382  -0.00399  -1.02766
   D48       -3.12064   0.00008   0.00000   0.00343   0.00325  -3.11739
   D49        1.09604   0.00018   0.00000   0.00798   0.00780   1.10384
   D50        1.12103  -0.00012   0.00000  -0.00531  -0.00503   1.11600
   D51       -0.97594   0.00004   0.00000   0.00194   0.00221  -0.97373
   D52       -3.04245   0.00015   0.00000   0.00649   0.00676  -3.03569
   D53       -0.44099   0.00007   0.00000   0.00327   0.00330  -0.43769
   D54       -2.48691   0.00022   0.00000   0.00970   0.00978  -2.47713
   D55        1.73802   0.00002   0.00000   0.00087   0.00090   1.73892
   D56       -2.41461  -0.00014   0.00000  -0.00626  -0.00642  -2.42103
   D57        1.82266   0.00000   0.00000   0.00016   0.00005   1.82271
   D58       -0.23560  -0.00020   0.00000  -0.00866  -0.00882  -0.24442
   D59        1.66502   0.00019   0.00000   0.00857   0.00874   1.67376
   D60       -0.38090   0.00034   0.00000   0.01500   0.01522  -0.36568
   D61       -2.43915   0.00014   0.00000   0.00618   0.00634  -2.43281
   D62        3.11363   0.00042   0.00000   0.01869   0.01875   3.13238
   D63        0.00471   0.00019   0.00000   0.00830   0.00824   0.01295
   D64        0.21964  -0.00004   0.00000  -0.00169  -0.00170   0.21794
   D65       -2.44100  -0.00004   0.00000  -0.00179  -0.00190  -2.44290
   D66        2.40079  -0.00007   0.00000  -0.00289  -0.00288   2.39791
   D67       -0.25985  -0.00007   0.00000  -0.00299  -0.00307  -0.26292
   D68       -1.89237   0.00036   0.00000   0.01607   0.01625  -1.87612
   D69        1.73017   0.00036   0.00000   0.01597   0.01605   1.74623
         Item               Value     Threshold  Converged?
 Maximum Force            0.001134     0.000450     NO 
 RMS     Force            0.000320     0.000300     NO 
 Maximum Displacement     0.265380     0.001800     NO 
 RMS     Displacement     0.079481     0.001200     NO 
 Predicted change in Energy=-3.315076D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 19:52:08 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.356472   -2.133342    1.070963
      2          6           0        2.585607   -0.766775    0.430287
      3          1           0        1.310388   -2.411629    1.028300
      4          1           0        2.670818   -2.089792    2.108524
      5          1           0        2.945198   -2.899583    0.576268
      6          6           0        2.223452   -0.821086   -1.039371
      7          7           0        1.773666    0.276428    1.083022
      8          1           0        3.636263   -0.506033    0.511320
      9          1           0        2.277873    1.153440    1.065480
     10          1           0        1.647678    0.042964    2.059014
     11          8           0        3.065311   -1.434692   -1.830275
     12          1           0        3.870591   -1.711249   -1.381248
     13          8           0        1.196864   -0.361254   -1.486509
     14          1           0       -3.457526    0.464578    0.437462
     15          8           0       -0.922850   -1.007021    0.906573
     16          1           0       -2.921337   -1.248471   -2.043151
     17          6           0       -2.781340   -0.076643   -0.252106
     18          6           0       -2.095858   -1.115048    0.611334
     19          6           0       -3.558556   -0.664624   -1.396573
     20          8           0       -2.793146   -2.126697    1.061347
     21          1           0       -3.998517    0.137094   -1.980816
     22          1           0       -3.724264   -2.131285    0.783490
     23          1           0       -2.138420    1.800919   -0.712700
     24          7           0       -1.789684    0.859945   -0.747287
     25          1           0       -1.600535    0.660403   -1.726558
     26          1           0       -4.368913   -1.282123   -1.022524
     27         29           0       -0.015226    0.725285    0.221802
     28         17           0        0.362121    2.973815    0.295013
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526589   0.000000
     3  H    1.083308   2.165490   0.000000
     4  H    1.085009   2.138719   1.766702   0.000000
     5  H    1.085563   2.167831   1.764947   1.754667   0.000000
     6  C    2.488618   1.514596   2.763834   3.423303   2.729718
     7  N    2.479274   1.474308   2.728236   2.730483   3.422914
     8  H    2.144574   1.085556   3.050944   2.447742   2.492162
     9  H    3.287726   2.045824   3.694202   3.429418   4.136624
    10  H    2.492978   2.046494   2.683498   2.365991   3.541282
    11  O    3.067205   2.405487   3.493653   4.012346   2.819891
    12  H    2.912740   2.413478   3.584842   3.709617   2.469890
    13  O    3.320489   2.401492   3.246720   4.252606   3.708752
    14  H    6.399460   6.167312   5.599523   6.846449   7.234067
    15  O    3.471251   3.548780   2.641040   3.941007   4.318877
    16  H    6.191605   6.056100   5.356700   7.015442   6.633533
    17  C    5.690135   5.453995   4.881991   6.273068   6.438046
    18  C    4.590363   4.697892   3.668446   5.090473   5.347714
    19  C    6.575213   6.410818   5.713024   7.288479   7.154437
    20  O    5.149632   5.583781   4.113547   5.563529   5.810444
    21  H    7.406357   7.069730   6.613263   8.133989   7.998455
    22  H    6.087528   6.465377   5.048390   6.531042   6.716766
    23  H    6.234093   5.496899   5.715848   6.798950   7.042680
    24  N    5.427375   4.814152   4.844207   6.062399   6.189100
    25  H    5.593661   4.920630   5.049762   6.365210   6.216125
    26  H    7.094932   7.123313   6.142973   7.746845   7.659539
    27  Cu   3.810219   3.005668   3.499702   4.324259   4.693552
    28  Cl   5.537381   4.353643   5.517239   5.853121   6.422477
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.431337   0.000000
     8  H    2.121305   2.099609   0.000000
     9  H    2.886541   1.011772   2.214988   0.000000
    10  H    3.267735   1.011405   2.578997   1.617842   0.000000
    11  O    1.307963   3.617123   2.582917   3.962813   4.395420
    12  H    1.903244   3.797444   2.255941   4.090193   4.455784
    13  O    1.210480   2.709581   3.156414   3.158406   3.596854
    14  H    6.008950   5.274231   7.160264   5.810657   5.373109
    15  O    3.704119   2.991584   4.603556   3.864903   3.006361
    16  H    5.259191   5.843058   7.076627   6.516483   6.274668
    17  C    5.120735   4.759758   6.477100   5.370732   4.997177
    18  C    4.633324   4.139071   5.765251   4.947910   4.177420
    19  C    5.795144   5.955381   7.445175   6.590217   6.288612
    20  O    5.593201   5.160548   6.653299   6.039417   5.042191
    21  H    6.365323   6.536407   8.056937   7.050245   6.943243
    22  H    6.357261   6.009495   7.542736   6.847962   5.933977
    23  H    5.099760   4.566520   6.337761   4.804664   5.010723
    24  N    4.360784   4.048207   5.735057   4.462878   4.512011
    25  H    4.158115   4.407540   5.813151   4.804229   5.026200
    26  H    6.608488   6.677849   8.187663   7.380480   6.888476
    27  Cu   2.998917   2.035511   3.864367   2.480607   2.570245
    28  Cl   4.432428   3.144728   4.782901   2.752724   3.654346
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962593   0.000000
    13  O    2.182095   2.997063   0.000000
    14  H    7.162211   7.857686   5.103627   0.000000
    15  O    4.855788   5.357905   3.261449   2.968206   0.000000
    16  H    5.993325   6.839778   4.249303   3.061941   3.571151
    17  C    6.206307   6.942268   4.175028   1.107092   2.379522
    18  C    5.718505   6.318573   3.976326   2.092747   1.214407
    19  C    6.682568   7.502526   4.765935   2.156152   3.516911
    20  O    6.569770   7.109449   5.052578   2.746878   2.185323
    21  H    7.238152   8.105475   5.242583   2.499598   4.371012
    22  H    7.308580   7.908498   5.701176   2.632373   3.021098
    23  H    6.228721   6.992174   4.049431   2.201981   3.461818
    24  N    5.478065   6.249133   3.310172   2.083661   2.640495
    25  H    5.115692   5.973040   2.987783   2.858277   3.189505
    26  H    7.479533   8.258466   5.660490   2.452173   3.958844
    27  Cu   4.285584   4.858605   2.359673   3.458888   2.072094
    28  Cl   5.590977   6.088436   3.872119   4.572337   4.227554
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.144907   0.000000
    18  C    2.783075   1.514496   0.000000
    19  C    1.079347   1.503194   2.524690   0.000000
    20  O    3.228873   2.434753   1.308494   2.960554   0.000000
    21  H    1.756131   2.125005   3.450683   1.085200   3.978998
    22  H    3.068217   2.486588   1.927195   2.632723   0.971702
    23  H    3.417871   2.037334   3.202771   2.926324   4.359137
    24  N    2.721272   1.451131   2.416648   2.423797   3.632922
    25  H    2.342765   2.027695   2.977132   2.387139   4.118576
    26  H    1.771521   2.137081   2.804315   1.085308   2.745699
    27  Cu   4.179857   2.918743   2.804922   4.135961   4.068842
    28  Cl   5.837449   4.414292   4.781268   5.609939   6.046338
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.586384   0.000000
    23  H    2.799356   4.496189   0.000000
    24  N    2.631170   3.877284   1.004114   0.000000
    25  H    2.467553   4.313246   1.618025   1.017137   0.000000
    26  H    1.752054   2.097222   3.817883   3.364020   3.454415
    27  Cu   4.589565   4.715129   2.556998   2.026319   2.512673
    28  Cl   5.678165   6.557377   2.940047   3.191411   3.645634
                   26         27         28
    26  H    0.000000
    27  Cu   4.953041   0.000000
    28  Cl   6.498584   2.281149   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.04D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.435646   -2.009432   -1.114009
      2          6           0       -2.619047   -0.645119   -0.454094
      3          1           0       -1.400099   -2.324802   -1.072300
      4          1           0       -2.744646   -1.939833   -2.151757
      5          1           0       -3.052557   -2.761670   -0.632339
      6          6           0       -2.264156   -0.733421    1.015687
      7          7           0       -1.768814    0.378352   -1.089068
      8          1           0       -3.659644   -0.346565   -0.534439
      9          1           0       -2.242073    1.272150   -1.060201
     10          1           0       -1.647663    0.154810   -2.067991
     11          8           0       -3.129736   -1.328562    1.795011
     12          1           0       -3.942628   -1.570178    1.339583
     13          8           0       -1.223671   -0.316392    1.472568
     14          1           0        3.463469    0.373649   -0.425210
     15          8           0        0.880495   -1.001243   -0.923368
     16          1           0        2.858981   -1.355389    2.028461
     17          6           0        2.766348   -0.153494    0.254343
     18          6           0        2.047964   -1.154591   -0.626241
     19          6           0        3.518502   -0.784908    1.392400
     20          8           0        2.710985   -2.183418   -1.088924
     21          1           0        3.984209   -0.007669    1.989622
     22          1           0        3.640394   -2.224670   -0.808386
     23          1           0        2.187932    1.738562    0.740439
     24          7           0        1.806356    0.809986    0.760212
     25          1           0        1.606917    0.603000    1.735891
     26          1           0        4.308051   -1.424933    1.011777
     27         29           0        0.031671    0.751684   -0.216036
     28         17           0       -0.266485    3.012885   -0.257466
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6046116      0.3964422      0.3074491
 Leave Link  202 at Wed Jul 28 19:52:09 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1570.6256963157 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2147
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.37D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     128
 GePol: Fraction of low-weight points (<1% of avg)   =       5.96%
 GePol: Cavity surface area                          =    290.033 Ang**2
 GePol: Cavity volume                                =    303.745 Ang**3
 Leave Link  301 at Wed Jul 28 19:52:09 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.02D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 19:52:09 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 19:52:09 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-46066.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999847    0.003266    0.007265    0.015604 Ang=   2.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04859289888    
 Leave Link  401 at Wed Jul 28 19:52:12 2021, MaxMem=  4294967296 cpu:        39.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13828827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.88D-15 for   2147.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.35D-15 for   1567   1191.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.02D-14 for   2147.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.34D-11 for   1845   1780.
 E= -2747.57350764672    
 DIIS: error= 8.07D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.57350764672     IErMin= 1 ErrMin= 8.07D-03
 ErrMax= 8.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01
 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.07D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 GapD=    0.474 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.13D-03 MaxDP=6.15D-01              OVMax= 1.95D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.07D-03    CP:  1.01D+00
 E= -2747.58626990023     Delta-E=       -0.012762253511 Rises=F Damp=F
 DIIS: error= 3.88D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58626990023     IErMin= 2 ErrMin= 3.88D-04
 ErrMax= 3.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 1.26D-01
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03
 Coeff-Com: -0.249D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.248D-01 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.04D-04 MaxDP=3.90D-02 DE=-1.28D-02 OVMax= 4.47D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.00D-04    CP:  1.01D+00  1.00D+00
 E= -2747.58665981381     Delta-E=       -0.000389913578 Rises=F Damp=F
 DIIS: error= 5.71D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58665981381     IErMin= 2 ErrMin= 3.88D-04
 ErrMax= 5.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-04 BMatP= 1.28D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03
 Coeff-Com: -0.191D-01 0.473D+00 0.546D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.190D-01 0.470D+00 0.549D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.60D-04 MaxDP=6.13D-02 DE=-3.90D-04 OVMax= 3.11D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.10D-04    CP:  1.01D+00  1.07D+00  5.76D-01
 E= -2747.58678268984     Delta-E=       -0.000122876032 Rises=F Damp=F
 DIIS: error= 2.60D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58678268984     IErMin= 4 ErrMin= 2.60D-04
 ErrMax= 2.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 9.43D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03
 Coeff-Com: -0.147D-02-0.750D-01 0.256D+00 0.821D+00
 Coeff-En:   0.000D+00 0.000D+00 0.332D-02 0.997D+00
 Coeff:     -0.146D-02-0.748D-01 0.255D+00 0.821D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.92D-04 MaxDP=2.25D-02 DE=-1.23D-04 OVMax= 1.24D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.76D-05    CP:  1.01D+00  1.04D+00  8.17D-01  8.14D-01
 E= -2747.58680984915     Delta-E=       -0.000027159307 Rises=F Damp=F
 DIIS: error= 6.81D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58680984915     IErMin= 5 ErrMin= 6.81D-05
 ErrMax= 6.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 1.47D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.318D-03-0.613D-01 0.931D-01 0.404D+00 0.564D+00
 Coeff:      0.318D-03-0.613D-01 0.931D-01 0.404D+00 0.564D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.61D-05 MaxDP=9.23D-03 DE=-2.72D-05 OVMax= 7.54D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.37D-05    CP:  1.01D+00  1.05D+00  7.75D-01  9.15D-01  8.29D-01
 E= -2747.58681509162     Delta-E=       -0.000005242470 Rises=F Damp=F
 DIIS: error= 7.30D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58681509162     IErMin= 5 ErrMin= 6.81D-05
 ErrMax= 7.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 1.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.388D-03-0.146D-01-0.283D-02 0.335D-01 0.242D+00 0.742D+00
 Coeff:      0.388D-03-0.146D-01-0.283D-02 0.335D-01 0.242D+00 0.742D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.88D-05 MaxDP=3.20D-03 DE=-5.24D-06 OVMax= 8.82D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  1.01D+00  1.05D+00  7.96D-01  9.33D-01  9.28D-01
                    CP:  1.39D+00
 E= -2747.58681897785     Delta-E=       -0.000003886233 Rises=F Damp=F
 DIIS: error= 6.37D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58681897785     IErMin= 7 ErrMin= 6.37D-05
 ErrMax= 6.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 4.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.860D-04 0.260D-01-0.415D-01-0.185D+00-0.197D+00 0.916D-01
 Coeff-Com:  0.131D+01
 Coeff:     -0.860D-04 0.260D-01-0.415D-01-0.185D+00-0.197D+00 0.916D-01
 Coeff:      0.131D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.92D-05 MaxDP=4.61D-03 DE=-3.89D-06 OVMax= 1.58D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.70D-06    CP:  1.01D+00  1.05D+00  7.99D-01  9.62D-01  1.11D+00
                    CP:  2.16D+00  1.95D+00
 E= -2747.58682464728     Delta-E=       -0.000005669433 Rises=F Damp=F
 DIIS: error= 5.40D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58682464728     IErMin= 8 ErrMin= 5.40D-05
 ErrMax= 5.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 2.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-03 0.147D-01-0.213D-02-0.473D-01-0.210D+00-0.573D+00
 Coeff-Com:  0.207D+00 0.161D+01
 Coeff:     -0.307D-03 0.147D-01-0.213D-02-0.473D-01-0.210D+00-0.573D+00
 Coeff:      0.207D+00 0.161D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.09D-05 MaxDP=6.80D-03 DE=-5.67D-06 OVMax= 2.29D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.61D-05    CP:  1.01D+00  1.06D+00  8.08D-01  9.81D-01  1.27D+00
                    CP:  3.00D+00  3.00D+00  2.36D+00
 E= -2747.58683089777     Delta-E=       -0.000006250491 Rises=F Damp=F
 DIIS: error= 3.47D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58683089777     IErMin= 9 ErrMin= 3.47D-05
 ErrMax= 3.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-07 BMatP= 1.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.279D-04-0.198D-01 0.374D-01 0.165D+00 0.100D+00-0.268D+00
 Coeff-Com: -0.120D+01 0.560D+00 0.162D+01
 Coeff:     -0.279D-04-0.198D-01 0.374D-01 0.165D+00 0.100D+00-0.268D+00
 Coeff:     -0.120D+01 0.560D+00 0.162D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.85D-05 MaxDP=1.03D-02 DE=-6.25D-06 OVMax= 2.97D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.41D-05    CP:  1.01D+00  1.06D+00  8.10D-01  1.02D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58683507226     Delta-E=       -0.000004174486 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58683507226     IErMin=10 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 7.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.817D-04-0.144D-01 0.181D-01 0.960D-01 0.108D+00 0.494D-01
 Coeff-Com: -0.648D+00-0.209D+00 0.779D+00 0.821D+00
 Coeff:      0.817D-04-0.144D-01 0.181D-01 0.960D-01 0.108D+00 0.494D-01
 Coeff:     -0.648D+00-0.209D+00 0.779D+00 0.821D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.52D-05 MaxDP=3.13D-03 DE=-4.17D-06 OVMax= 1.02D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.61D-06    CP:  1.01D+00  1.06D+00  8.09D-01  1.02D+00  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
 E= -2747.58683548736     Delta-E=       -0.000000415102 Rises=F Damp=F
 DIIS: error= 2.91D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58683548736     IErMin=11 ErrMin= 2.91D-06
 ErrMax= 2.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 1.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-04 0.939D-03-0.326D-02-0.102D-01-0.495D-02 0.445D-01
 Coeff-Com:  0.842D-01-0.978D-01-0.127D+00 0.962D-01 0.102D+01
 Coeff:      0.133D-04 0.939D-03-0.326D-02-0.102D-01-0.495D-02 0.445D-01
 Coeff:      0.842D-01-0.978D-01-0.127D+00 0.962D-01 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.08D-06 MaxDP=5.75D-04 DE=-4.15D-07 OVMax= 1.65D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.25D-06    CP:  1.01D+00  1.06D+00  8.08D-01  1.02D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.26D+00
 E= -2747.58683551413     Delta-E=       -0.000000026771 Rises=F Damp=F
 DIIS: error= 2.89D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58683551413     IErMin=12 ErrMin= 2.89D-06
 ErrMax= 2.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-09 BMatP= 1.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.737D-05 0.246D-02-0.395D-02-0.172D-01-0.190D-01 0.107D-01
 Coeff-Com:  0.123D+00-0.176D-02-0.161D+00-0.911D-01 0.352D+00 0.805D+00
 Coeff:     -0.737D-05 0.246D-02-0.395D-02-0.172D-01-0.190D-01 0.107D-01
 Coeff:      0.123D+00-0.176D-02-0.161D+00-0.911D-01 0.352D+00 0.805D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.43D-06 MaxDP=4.19D-04 DE=-2.68D-08 OVMax= 4.90D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.04D-07    CP:  1.01D+00  1.06D+00  8.07D-01  1.02D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.35D+00  1.38D+00
 E= -2747.58683552319     Delta-E=       -0.000000009061 Rises=F Damp=F
 DIIS: error= 2.77D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58683552319     IErMin=13 ErrMin= 2.77D-06
 ErrMax= 2.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 7.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.587D-05 0.242D-03 0.982D-04-0.188D-03-0.316D-02-0.105D-01
 Coeff-Com: -0.270D-02 0.314D-01 0.773D-02-0.518D-01-0.250D+00 0.199D+00
 Coeff-Com:  0.108D+01
 Coeff:     -0.587D-05 0.242D-03 0.982D-04-0.188D-03-0.316D-02-0.105D-01
 Coeff:     -0.270D-02 0.314D-01 0.773D-02-0.518D-01-0.250D+00 0.199D+00
 Coeff:      0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.21D-06 MaxDP=2.92D-04 DE=-9.06D-09 OVMax= 5.21D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.35D-07    CP:  1.01D+00  1.06D+00  8.06D-01  1.02D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.41D+00  1.57D+00  1.95D+00
 E= -2747.58683553202     Delta-E=       -0.000000008827 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58683553202     IErMin=14 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 4.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.423D-05-0.193D-02 0.321D-02 0.140D-01 0.146D-01-0.115D-01
 Coeff-Com: -0.100D+00 0.904D-02 0.134D+00 0.562D-01-0.375D+00-0.595D+00
 Coeff-Com:  0.367D+00 0.149D+01
 Coeff:      0.423D-05-0.193D-02 0.321D-02 0.140D-01 0.146D-01-0.115D-01
 Coeff:     -0.100D+00 0.904D-02 0.134D+00 0.562D-01-0.375D+00-0.595D+00
 Coeff:      0.367D+00 0.149D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.86D-06 MaxDP=3.58D-04 DE=-8.83D-09 OVMax= 8.68D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.18D-07    CP:  1.01D+00  1.06D+00  8.06D-01  1.03D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.47D+00  1.65D+00  3.00D+00  2.68D+00
 E= -2747.58683554358     Delta-E=       -0.000000011561 Rises=F Damp=F
 DIIS: error= 1.63D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58683554358     IErMin=15 ErrMin= 1.63D-06
 ErrMax= 1.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 2.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.682D-05-0.940D-03 0.115D-02 0.528D-02 0.872D-02 0.421D-02
 Coeff-Com: -0.350D-01-0.260D-01 0.456D-01 0.690D-01 0.888D-01-0.404D+00
 Coeff-Com: -0.875D+00 0.576D+00 0.154D+01
 Coeff:      0.682D-05-0.940D-03 0.115D-02 0.528D-02 0.872D-02 0.421D-02
 Coeff:     -0.350D-01-0.260D-01 0.456D-01 0.690D-01 0.888D-01-0.404D+00
 Coeff:     -0.875D+00 0.576D+00 0.154D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.24D-06 MaxDP=6.14D-04 DE=-1.16D-08 OVMax= 1.14D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  1.01D+00  1.06D+00  8.06D-01  1.03D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.53D+00  1.43D+00  3.00D+00  3.00D+00  2.95D+00
 E= -2747.58683555265     Delta-E=       -0.000000009075 Rises=F Damp=F
 DIIS: error= 6.97D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58683555265     IErMin=16 ErrMin= 6.97D-07
 ErrMax= 6.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-10 BMatP= 1.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.495D-07 0.659D-03-0.116D-02-0.536D-02-0.366D-02 0.600D-02
 Coeff-Com:  0.391D-01-0.136D-01-0.504D-01-0.730D-02 0.198D+00 0.185D+00
 Coeff-Com: -0.405D+00-0.577D+00 0.380D+00 0.126D+01
 Coeff:     -0.495D-07 0.659D-03-0.116D-02-0.536D-02-0.366D-02 0.600D-02
 Coeff:      0.391D-01-0.136D-01-0.504D-01-0.730D-02 0.198D+00 0.185D+00
 Coeff:     -0.405D+00-0.577D+00 0.380D+00 0.126D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.43D-06 MaxDP=5.24D-04 DE=-9.07D-09 OVMax= 7.34D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.61D-07    CP:  1.01D+00  1.06D+00  8.07D-01  1.03D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.55D+00  1.08D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00
 E= -2747.58683555499     Delta-E=       -0.000000002331 Rises=F Damp=F
 DIIS: error= 2.06D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58683555499     IErMin=17 ErrMin= 2.06D-07
 ErrMax= 2.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 4.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-05 0.383D-03-0.518D-03-0.273D-02-0.223D-02-0.228D-03
 Coeff-Com:  0.189D-01 0.980D-03-0.229D-01-0.171D-01 0.377D-01 0.159D+00
 Coeff-Com:  0.900D-01-0.351D+00-0.261D+00 0.466D+00 0.884D+00
 Coeff:     -0.145D-05 0.383D-03-0.518D-03-0.273D-02-0.223D-02-0.228D-03
 Coeff:      0.189D-01 0.980D-03-0.229D-01-0.171D-01 0.377D-01 0.159D+00
 Coeff:      0.900D-01-0.351D+00-0.261D+00 0.466D+00 0.884D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.60D-07 MaxDP=1.34D-04 DE=-2.33D-09 OVMax= 2.27D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.12D-07    CP:  1.01D+00  1.06D+00  8.07D-01  1.03D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.55D+00  9.33D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00  1.32D+00
 E= -2747.58683555525     Delta-E=       -0.000000000263 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58683555525     IErMin=18 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 1.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-07-0.120D-03 0.232D-03 0.905D-03 0.937D-03-0.159D-02
 Coeff-Com: -0.679D-02 0.214D-02 0.961D-02 0.110D-02-0.358D-01-0.261D-01
 Coeff-Com:  0.871D-01 0.775D-01-0.879D-01-0.192D+00 0.563D-01 0.111D+01
 Coeff:      0.282D-07-0.120D-03 0.232D-03 0.905D-03 0.937D-03-0.159D-02
 Coeff:     -0.679D-02 0.214D-02 0.961D-02 0.110D-02-0.358D-01-0.261D-01
 Coeff:      0.871D-01 0.775D-01-0.879D-01-0.192D+00 0.563D-01 0.111D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.25D-07 MaxDP=3.56D-05 DE=-2.63D-10 OVMax= 6.80D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.27D-08    CP:  1.01D+00  1.06D+00  8.07D-01  1.03D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.55D+00  8.89D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  1.41D+00  1.48D+00
 E= -2747.58683555524     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 9.38D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58683555525     IErMin=19 ErrMin= 9.38D-08
 ErrMax= 9.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-12 BMatP= 1.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-06-0.561D-04 0.751D-04 0.418D-03 0.263D-03 0.209D-04
 Coeff-Com: -0.283D-02 0.157D-03 0.329D-02 0.215D-02-0.717D-02-0.240D-01
 Coeff-Com: -0.790D-02 0.562D-01 0.336D-01-0.824D-01-0.135D+00 0.538D-01
 Coeff-Com:  0.111D+01
 Coeff:      0.174D-06-0.561D-04 0.751D-04 0.418D-03 0.263D-03 0.209D-04
 Coeff:     -0.283D-02 0.157D-03 0.329D-02 0.215D-02-0.717D-02-0.240D-01
 Coeff:     -0.790D-02 0.562D-01 0.336D-01-0.824D-01-0.135D+00 0.538D-01
 Coeff:      0.111D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.29D-08 MaxDP=1.37D-05 DE= 1.18D-11 OVMax= 3.03D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.85D-08    CP:  1.01D+00  1.06D+00  8.07D-01  1.03D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.55D+00  8.82D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00  1.41D+00  1.48D+00  1.16D+00
 E= -2747.58683555528     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 7.93D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58683555528     IErMin=20 ErrMin= 7.93D-08
 ErrMax= 7.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 5.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-07 0.371D-04-0.685D-04-0.276D-03-0.311D-03 0.429D-03
 Coeff-Com:  0.207D-02-0.544D-03-0.289D-02-0.425D-03 0.106D-01 0.798D-02
 Coeff-Com: -0.262D-01-0.229D-01 0.276D-01 0.571D-01-0.199D-01-0.381D+00
 Coeff-Com: -0.116D-01 0.136D+01
 Coeff:     -0.234D-07 0.371D-04-0.685D-04-0.276D-03-0.311D-03 0.429D-03
 Coeff:      0.207D-02-0.544D-03-0.289D-02-0.425D-03 0.106D-01 0.798D-02
 Coeff:     -0.262D-01-0.229D-01 0.276D-01 0.571D-01-0.199D-01-0.381D+00
 Coeff:     -0.116D-01 0.136D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.25D-08 MaxDP=9.80D-06 DE=-4.27D-11 OVMax= 3.11D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58683555521     Delta-E=        0.000000000066 Rises=F Damp=F
 DIIS: error= 6.34D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58683555528     IErMin=20 ErrMin= 6.34D-08
 ErrMax= 6.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-12 BMatP= 3.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.472D-04-0.727D-04-0.356D-03-0.277D-03 0.180D-03 0.247D-02
 Coeff-Com: -0.313D-03-0.308D-02-0.144D-02 0.849D-02 0.177D-01-0.518D-02
 Coeff-Com: -0.423D-01-0.111D-01 0.693D-01 0.769D-01-0.157D+00-0.668D+00
 Coeff-Com:  0.464D+00 0.125D+01
 Coeff:      0.472D-04-0.727D-04-0.356D-03-0.277D-03 0.180D-03 0.247D-02
 Coeff:     -0.313D-03-0.308D-02-0.144D-02 0.849D-02 0.177D-01-0.518D-02
 Coeff:     -0.423D-01-0.111D-01 0.693D-01 0.769D-01-0.157D+00-0.668D+00
 Coeff:      0.464D+00 0.125D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.19D-08 MaxDP=1.73D-05 DE= 6.64D-11 OVMax= 3.29D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.87D-08    CP:  1.00D+00
 E= -2747.58683555510     Delta-E=        0.000000000111 Rises=F Damp=F
 DIIS: error= 4.76D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58683555528     IErMin=20 ErrMin= 4.76D-08
 ErrMax= 4.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 2.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.325D-05 0.124D-04 0.186D-04-0.132D-03-0.261D-03 0.350D-03
 Coeff-Com:  0.402D-03-0.430D-03-0.345D-02 0.164D-02 0.139D-01 0.943D-03
 Coeff-Com: -0.206D-01-0.163D-01 0.331D-01 0.231D+00-0.922D-01-0.903D+00
 Coeff-Com:  0.141D+00 0.161D+01
 Coeff:      0.325D-05 0.124D-04 0.186D-04-0.132D-03-0.261D-03 0.350D-03
 Coeff:      0.402D-03-0.430D-03-0.345D-02 0.164D-02 0.139D-01 0.943D-03
 Coeff:     -0.206D-01-0.163D-01 0.331D-01 0.231D+00-0.922D-01-0.903D+00
 Coeff:      0.141D+00 0.161D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.32D-08 MaxDP=1.07D-05 DE= 1.11D-10 OVMax= 3.71D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.96D-08    CP:  1.00D+00  1.95D+00
 E= -2747.58683555520     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 2.62D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58683555528     IErMin=20 ErrMin= 2.62D-08
 ErrMax= 2.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 1.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-04-0.280D-04-0.150D-04-0.122D-03 0.144D-03 0.157D-03
 Coeff-Com: -0.403D-04-0.148D-02-0.333D-02 0.190D-02 0.102D-01 0.317D-02
 Coeff-Com: -0.219D-01-0.272D-01 0.507D-01 0.296D+00-0.212D+00-0.588D+00
 Coeff-Com:  0.259D-01 0.147D+01
 Coeff:      0.130D-04-0.280D-04-0.150D-04-0.122D-03 0.144D-03 0.157D-03
 Coeff:     -0.403D-04-0.148D-02-0.333D-02 0.190D-02 0.102D-01 0.317D-02
 Coeff:     -0.219D-01-0.272D-01 0.507D-01 0.296D+00-0.212D+00-0.588D+00
 Coeff:      0.259D-01 0.147D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.30D-08 MaxDP=6.42D-06 DE=-1.00D-10 OVMax= 2.54D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.54D-08    CP:  1.00D+00  2.53D+00  1.59D+00
 E= -2747.58683555523     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 1.20D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58683555528     IErMin=20 ErrMin= 1.20D-08
 ErrMax= 1.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 4.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.571D-05 0.281D-04 0.684D-04-0.131D-03-0.615D-04 0.195D-03
 Coeff-Com:  0.105D-02-0.202D-02-0.555D-02 0.293D-02 0.110D-01-0.336D-03
 Coeff-Com: -0.268D-01-0.924D-01 0.163D+00 0.325D+00-0.268D+00-0.710D+00
 Coeff-Com:  0.473D+00 0.113D+01
 Coeff:     -0.571D-05 0.281D-04 0.684D-04-0.131D-03-0.615D-04 0.195D-03
 Coeff:      0.105D-02-0.202D-02-0.555D-02 0.293D-02 0.110D-01-0.336D-03
 Coeff:     -0.268D-01-0.924D-01 0.163D+00 0.325D+00-0.268D+00-0.710D+00
 Coeff:      0.473D+00 0.113D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.91D-08 MaxDP=3.71D-06 DE=-2.46D-11 OVMax= 1.40D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.60D-09    CP:  1.00D+00  2.80D+00  1.66D+00  1.67D+00
 E= -2747.58683555516     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 4.03D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58683555528     IErMin=20 ErrMin= 4.03D-09
 ErrMax= 4.03D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-14 BMatP= 1.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-04 0.257D-04-0.194D-04 0.105D-04 0.496D-04 0.357D-03
 Coeff-Com: -0.413D-04-0.178D-02-0.725D-03 0.269D-02 0.373D-02-0.539D-02
 Coeff-Com: -0.378D-01 0.761D-02 0.975D-01 0.567D-01-0.117D+00-0.309D+00
 Coeff-Com:  0.189D+00 0.111D+01
 Coeff:     -0.275D-04 0.257D-04-0.194D-04 0.105D-04 0.496D-04 0.357D-03
 Coeff:     -0.413D-04-0.178D-02-0.725D-03 0.269D-02 0.373D-02-0.539D-02
 Coeff:     -0.378D-01 0.761D-02 0.975D-01 0.567D-01-0.117D+00-0.309D+00
 Coeff:      0.189D+00 0.111D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.71D-09 MaxDP=1.45D-06 DE= 6.46D-11 OVMax= 5.60D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.02D-09    CP:  1.00D+00  2.85D+00  1.59D+00  1.90D+00  1.81D+00
 E= -2747.58683555516     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.42D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58683555528     IErMin=20 ErrMin= 1.42D-09
 ErrMax= 1.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-14 BMatP= 4.28D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.308D-04-0.154D-04-0.327D-04-0.252D-04 0.797D-04 0.632D-03
 Coeff-Com:  0.619D-04-0.168D-02-0.116D-02 0.334D-02 0.507D-02 0.365D-02
 Coeff-Com: -0.356D-01-0.332D-01 0.835D-01 0.115D+00-0.225D+00-0.206D+00
 Coeff-Com:  0.391D+00 0.899D+00
 Coeff:      0.308D-04-0.154D-04-0.327D-04-0.252D-04 0.797D-04 0.632D-03
 Coeff:      0.619D-04-0.168D-02-0.116D-02 0.334D-02 0.507D-02 0.365D-02
 Coeff:     -0.356D-01-0.332D-01 0.835D-01 0.115D+00-0.225D+00-0.206D+00
 Coeff:      0.391D+00 0.899D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.25D-09 MaxDP=1.18D-06 DE=-9.09D-13 OVMax= 1.89D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.36D-09    CP:  1.00D+00  2.91D+00  1.55D+00  1.97D+00  1.97D+00
                    CP:  1.09D+00
 E= -2747.58683555522     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 1.01D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.58683555528     IErMin=20 ErrMin= 1.01D-09
 ErrMax= 1.01D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-15 BMatP= 1.05D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.05D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.05D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.07D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.12D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.13D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.532D-04-0.124D-03-0.519D-03 0.491D-03 0.220D-02 0.736D-02
 Coeff-Com: -0.133D-01-0.275D-01 0.242D-01 0.582D-01-0.525D-01-0.931D-01
 Coeff-Com:  0.331D-01 0.326D+00 0.735D+00
 Coeff:      0.532D-04-0.124D-03-0.519D-03 0.491D-03 0.220D-02 0.736D-02
 Coeff:     -0.133D-01-0.275D-01 0.242D-01 0.582D-01-0.525D-01-0.931D-01
 Coeff:      0.331D-01 0.326D+00 0.735D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.69D-09 MaxDP=2.52D-07 DE=-5.73D-11 OVMax= 3.51D-08

 Error on total polarization charges =  0.01458
 SCF Done:  E(UBHandHLYP) =  -2747.58683556     A.U. after   27 cycles
            NFock= 27  Conv=0.17D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739197579727D+03 PE=-9.648180158649D+03 EE= 2.590770047052D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Jul 28 19:55:47 2021, MaxMem=  4294967296 cpu:      3414.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.21081545D+03


 **** Warning!!: The largest beta MO coefficient is  0.21530911D+03

 Leave Link  801 at Wed Jul 28 19:55:48 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 19:55:48 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 19:55:48 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 19:59:47 2021, MaxMem=  4294967296 cpu:      3767.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.92D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D+01 6.38D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.41D-01 2.03D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.03D-03 7.74D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.57D-05 7.95D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.99D-07 4.06D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.59D-09 5.11D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.28D-11 5.86D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.18D-13 4.67D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 9.15D-15 5.42D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.53D-15 4.16D-09.
      2 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 7.30D-16 2.44D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension   631 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.73 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 20:16:21 2021, MaxMem=  4294967296 cpu:     15825.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Wed Jul 28 20:16:29 2021, MaxMem=  4294967296 cpu:       131.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 20:16:30 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 20:19:52 2021, MaxMem=  4294967296 cpu:      3211.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.18000130D+00-3.09885339D+00-6.61730557D-01
 Polarizability= 1.68418748D+02 1.34958350D-01 1.58860617D+02
                 6.57345507D+00 3.14985516D+00 1.36910206D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001178818   -0.000061973    0.001015016
      2        6          -0.002900350    0.001509792    0.000930470
      3        1          -0.001057620   -0.000108979   -0.000071909
      4        1          -0.000222469   -0.000875406    0.000173472
      5        1          -0.000669609    0.000452820    0.000564090
      6        6          -0.004684747    0.003990628    0.003126843
      7        7           0.000617375   -0.001063394   -0.001031860
      8        1           0.000859174    0.000026764    0.000363011
      9        1          -0.001508070   -0.000275273    0.001171026
     10        1           0.000399989    0.000851301   -0.000283588
     11        8           0.006054383   -0.003588869   -0.003549221
     12        1          -0.001926876    0.000341940   -0.002881719
     13        8          -0.000866623    0.001105328    0.003515794
     14        1           0.006019402   -0.005912913   -0.008076226
     15        8           0.005990175   -0.002368093    0.003208043
     16        1           0.002009755   -0.004010338   -0.002077953
     17        6          -0.010289578    0.006539967    0.012939683
     18        6          -0.009387329   -0.000142221   -0.004366870
     19        6          -0.013766066   -0.003843833    0.000250015
     20        8          -0.004145740    0.001999140   -0.002304946
     21        1          -0.000852398   -0.000634981    0.001046657
     22        1           0.012291627    0.001291045    0.002818141
     23        1          -0.000570355    0.004722782    0.000398072
     24        7           0.014945873    0.000263868   -0.003860436
     25        1           0.000789158    0.002921115    0.004484955
     26        1          -0.001170567   -0.001471060   -0.005150834
     27       29           0.002923858   -0.001578075   -0.001926596
     28       17          -0.000061186   -0.000081081   -0.000423131
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014945873 RMS     0.004262833
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 20:19:52 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.016100715 RMS     0.003772119
 Search for a local minimum.
 Step number   6 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37721D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.98439.
 Iteration  1 RMS(Cart)=  0.09255098 RMS(Int)=  0.00258601
 Iteration  2 RMS(Cart)=  0.00484445 RMS(Int)=  0.00000720
 Iteration  3 RMS(Cart)=  0.00000655 RMS(Int)=  0.00000552
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000552
 ITry= 1 IFail=0 DXMaxC= 4.36D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88483   0.00136   0.00409   0.00000   0.00409   2.88892
    R2        2.04716   0.00105   0.00175   0.00000   0.00175   2.04891
    R3        2.05037   0.00008   0.00023   0.00000   0.00023   2.05060
    R4        2.05142  -0.00095  -0.00208   0.00000  -0.00208   2.04933
    R5        2.86217   0.00012   0.00549   0.00000   0.00549   2.86766
    R6        2.78604  -0.00563  -0.00506   0.00000  -0.00506   2.78098
    R7        2.05140   0.00086   0.00183   0.00000   0.00183   2.05323
    R8        2.47169   0.00810   0.00974   0.00000   0.00974   2.48144
    R9        2.28748  -0.00015   0.00051   0.00000   0.00051   2.28799
   R10        1.91197  -0.00100  -0.00210   0.00000  -0.00210   1.90987
   R11        1.91128  -0.00055  -0.00156   0.00000  -0.00156   1.90972
   R12        3.84656  -0.00340  -0.00575   0.00000  -0.00575   3.84081
   R13        1.81904  -0.00305  -0.00496   0.00000  -0.00496   1.81408
   R14        2.09210  -0.01159  -0.03514   0.00000  -0.03514   2.05696
   R15        2.29490   0.00481   0.00883   0.00000   0.00882   2.30372
   R16        3.91569  -0.00168  -0.01600   0.00000  -0.01600   3.89969
   R17        2.03967   0.00458   0.01215   0.00000   0.01215   2.05182
   R18        2.86198   0.00147   0.00470   0.00000   0.00470   2.86668
   R19        2.84063   0.01549   0.03779   0.00000   0.03779   2.87841
   R20        2.74224   0.01610   0.03598   0.00000   0.03598   2.77822
   R21        2.47270  -0.00673  -0.01075   0.00000  -0.01075   2.46195
   R22        2.05073  -0.00070  -0.00195   0.00000  -0.00195   2.04878
   R23        2.05094  -0.00005   0.00048   0.00000   0.00048   2.05142
   R24        1.83625  -0.01260  -0.02257   0.00000  -0.02257   1.81368
   R25        1.89750   0.00463   0.01015   0.00000   0.01015   1.90766
   R26        1.92211  -0.00473  -0.00906   0.00000  -0.00906   1.91305
   R27        3.82919  -0.00041  -0.00081   0.00000  -0.00081   3.82838
   R28        4.31075  -0.00010   0.00636   0.00000   0.00636   4.31710
    A1        1.93732  -0.00056  -0.00368   0.00000  -0.00368   1.93364
    A2        1.89854   0.00131   0.00678   0.00000   0.00678   1.90533
    A3        1.93822   0.00032  -0.00023   0.00000  -0.00023   1.93799
    A4        1.90470  -0.00041  -0.00128   0.00000  -0.00128   1.90342
    A5        1.90119  -0.00006   0.00012   0.00000   0.00012   1.90132
    A6        1.88282  -0.00061  -0.00169   0.00000  -0.00169   1.88113
    A7        1.91690   0.00380   0.00392   0.00000   0.00392   1.92082
    A8        1.94437   0.00185  -0.00390   0.00000  -0.00390   1.94047
    A9        1.90600  -0.00178   0.00008   0.00000   0.00008   1.90607
   A10        1.90000  -0.00847  -0.01017   0.00000  -0.01017   1.88983
   A11        1.88859   0.00225   0.00152   0.00000   0.00152   1.89011
   A12        1.90712   0.00238   0.00872   0.00000   0.00872   1.91583
   A13        2.03719   0.00813   0.02261   0.00000   0.02261   2.05979
   A14        2.15028  -0.00837  -0.01167   0.00000  -0.01167   2.13861
   A15        2.09521   0.00024  -0.01091   0.00000  -0.01091   2.08430
   A16        1.90839   0.00498   0.01594   0.00000   0.01594   1.92433
   A17        1.90976   0.00438   0.00591   0.00000   0.00591   1.91567
   A18        2.04060  -0.01502  -0.03900   0.00000  -0.03900   2.00160
   A19        1.85344  -0.00244  -0.00416   0.00000  -0.00415   1.84929
   A20        1.81263   0.00332   0.01137   0.00000   0.01137   1.82400
   A21        1.92806   0.00566   0.01299   0.00000   0.01299   1.94105
   A22        1.97269   0.00307   0.01330   0.00000   0.01330   1.98599
   A23        2.00107   0.00046   0.00513   0.00000   0.00515   2.00621
   A24        1.83023   0.00238   0.00021   0.00000   0.00022   1.83045
   A25        1.92799  -0.00357  -0.02243   0.00000  -0.02243   1.90556
   A26        1.89063  -0.00060  -0.01290   0.00000  -0.01290   1.87773
   A27        1.98219  -0.00061   0.01207   0.00000   0.01206   1.99425
   A28        1.90474  -0.00679  -0.03327   0.00000  -0.03324   1.87150
   A29        1.92409   0.00871   0.05153   0.00000   0.05151   1.97560
   A30        2.11157   0.00357   0.00466   0.00000   0.00468   2.11624
   A31        2.09427  -0.00750  -0.02370   0.00000  -0.02371   2.07056
   A32        2.07713   0.00392   0.01859   0.00000   0.01858   2.09571
   A33        1.94166  -0.00072   0.00225   0.00000   0.00225   1.94391
   A34        1.89279   0.00067   0.00765   0.00000   0.00765   1.90044
   A35        1.91718  -0.00380  -0.01876   0.00000  -0.01876   1.89843
   A36        1.90767  -0.00089  -0.00697   0.00000  -0.00698   1.90070
   A37        1.92432   0.00758   0.02900   0.00000   0.02900   1.95332
   A38        1.87882  -0.00303  -0.01407   0.00000  -0.01407   1.86475
   A39        1.99978  -0.00272  -0.00952   0.00000  -0.00952   1.99025
   A40        1.93450  -0.00004  -0.00671   0.00000  -0.00672   1.92779
   A41        1.90604   0.00133   0.01879   0.00000   0.01878   1.92481
   A42        1.97397   0.00192   0.00023   0.00000   0.00026   1.97423
   A43        1.85625  -0.00029  -0.00277   0.00000  -0.00277   1.85348
   A44        1.92831  -0.00109  -0.01063   0.00000  -0.01064   1.91766
   A45        1.85935  -0.00199   0.00158   0.00000   0.00157   1.86092
   A46        1.63161  -0.00241  -0.02186   0.00000  -0.02186   1.60975
   A47        1.62923   0.00194   0.01533   0.00000   0.01533   1.64456
   A48        1.40000   0.00086  -0.00652   0.00000  -0.00651   1.39348
   A49        2.65926   0.00063   0.02651   0.00000   0.02650   2.68576
   A50        1.66564  -0.00002   0.00200   0.00000   0.00199   1.66763
   A51        3.03161  -0.00155  -0.02838   0.00000  -0.02838   3.00323
   A52        3.26392   0.00125  -0.01557   0.00000  -0.01558   3.24835
    D1       -1.09804   0.00365  -0.00055   0.00000  -0.00055  -1.09859
    D2        1.00851  -0.00324  -0.01324   0.00000  -0.01324   0.99527
    D3        3.11670  -0.00027  -0.00479   0.00000  -0.00479   3.11191
    D4        3.08924   0.00367  -0.00104   0.00000  -0.00104   3.08820
    D5       -1.08739  -0.00323  -0.01372   0.00000  -0.01372  -1.10112
    D6        1.02080  -0.00025  -0.00528   0.00000  -0.00528   1.01552
    D7        1.01973   0.00341  -0.00307   0.00000  -0.00307   1.01666
    D8        3.12628  -0.00348  -0.01575   0.00000  -0.01575   3.11053
    D9       -1.04872  -0.00051  -0.00730   0.00000  -0.00730  -1.05602
   D10       -1.30326  -0.00071  -0.00371   0.00000  -0.00371  -1.30697
   D11        1.80416  -0.00069  -0.00309   0.00000  -0.00309   1.80107
   D12        2.84678   0.00004   0.00514   0.00000   0.00514   2.85193
   D13       -0.32898   0.00006   0.00576   0.00000   0.00576  -0.32322
   D14        0.77590   0.00067  -0.00042   0.00000  -0.00042   0.77548
   D15       -2.39987   0.00069   0.00020   0.00000   0.00020  -2.39967
   D16        2.56646   0.00108   0.00201   0.00000   0.00201   2.56847
   D17        0.54321  -0.00126  -0.00552   0.00000  -0.00552   0.53769
   D18       -1.66470  -0.00077   0.00269   0.00000   0.00269  -1.66201
   D19       -1.60030   0.00136  -0.00226   0.00000  -0.00226  -1.60256
   D20        2.65964  -0.00098  -0.00979   0.00000  -0.00979   2.64985
   D21        0.45174  -0.00049  -0.00159   0.00000  -0.00158   0.45015
   D22        0.45892   0.00054  -0.00137   0.00000  -0.00137   0.45755
   D23       -1.56433  -0.00179  -0.00890   0.00000  -0.00890  -1.57323
   D24        2.51096  -0.00130  -0.00070   0.00000  -0.00069   2.51026
   D25       -0.09578  -0.00014   0.00417   0.00000   0.00417  -0.09161
   D26        3.07885   0.00002   0.00361   0.00000   0.00361   3.08246
   D27        1.30763  -0.00095  -0.01744   0.00000  -0.01744   1.29019
   D28       -2.30160  -0.00042   0.00823   0.00000   0.00823  -2.29338
   D29       -2.87209  -0.00101  -0.01201   0.00000  -0.01201  -2.88410
   D30       -0.19814  -0.00048   0.01366   0.00000   0.01366  -0.18448
   D31       -0.89121   0.00034  -0.00507   0.00000  -0.00507  -0.89628
   D32        1.78274   0.00087   0.02059   0.00000   0.02059   1.80333
   D33        0.05263   0.00119  -0.04409   0.00000  -0.04407   0.00856
   D34       -3.06635   0.00169  -0.02747   0.00000  -0.02745  -3.09380
   D35        3.11200   0.00022  -0.03330   0.00000  -0.03330   3.07870
   D36       -0.15192  -0.00103  -0.01773   0.00000  -0.01773  -0.16965
   D37        1.29632   0.00035  -0.03805   0.00000  -0.03805   1.25828
   D38       -1.89375   0.00090   0.12808   0.00000   0.12808  -1.76568
   D39        1.22545   0.00026   0.11067   0.00000   0.11068   1.33613
   D40        2.28289   0.00405   0.14874   0.00000   0.14874   2.43163
   D41       -0.88109   0.00341   0.13133   0.00000   0.13134  -0.74975
   D42        0.12863  -0.00172   0.09859   0.00000   0.09859   0.22722
   D43       -3.03535  -0.00236   0.08118   0.00000   0.08119  -2.95416
   D44       -3.07821   0.00074   0.02781   0.00000   0.02781  -3.05040
   D45        1.11524   0.00094   0.02144   0.00000   0.02144   1.13668
   D46       -0.94671   0.00067   0.02570   0.00000   0.02570  -0.92101
   D47       -1.02766   0.00092   0.02037   0.00000   0.02037  -1.00729
   D48       -3.11739   0.00112   0.01400   0.00000   0.01400  -3.10339
   D49        1.10384   0.00084   0.01826   0.00000   0.01827   1.12211
   D50        1.11600  -0.00181   0.02578   0.00000   0.02578   1.14178
   D51       -0.97373  -0.00161   0.01941   0.00000   0.01941  -0.95433
   D52       -3.03569  -0.00188   0.02368   0.00000   0.02368  -3.01201
   D53       -0.43769  -0.00010  -0.10775   0.00000  -0.10775  -0.54544
   D54       -2.47713  -0.00052  -0.11174   0.00000  -0.11174  -2.58887
   D55        1.73892  -0.00012  -0.12676   0.00000  -0.12676   1.61216
   D56       -2.42103   0.00090  -0.08529   0.00000  -0.08529  -2.50633
   D57        1.82271   0.00048  -0.08928   0.00000  -0.08928   1.73343
   D58       -0.24442   0.00088  -0.10430   0.00000  -0.10431  -0.34873
   D59        1.67376   0.00044  -0.11234   0.00000  -0.11235   1.56141
   D60       -0.36568   0.00002  -0.11634   0.00000  -0.11634  -0.48202
   D61       -2.43281   0.00041  -0.13136   0.00000  -0.13136  -2.56417
   D62        3.13238  -0.00027   0.01779   0.00000   0.01779  -3.13302
   D63        0.01295   0.00022   0.03438   0.00000   0.03438   0.04732
   D64        0.21794   0.00035   0.07350   0.00000   0.07350   0.29143
   D65       -2.44290  -0.00019   0.04587   0.00000   0.04586  -2.39704
   D66        2.39791   0.00089   0.05668   0.00000   0.05668   2.45459
   D67       -0.26292   0.00035   0.02904   0.00000   0.02904  -0.23388
   D68       -1.87612  -0.00110   0.04898   0.00000   0.04897  -1.82715
   D69        1.74623  -0.00164   0.02134   0.00000   0.02134   1.76756
         Item               Value     Threshold  Converged?
 Maximum Force            0.016101     0.000450     NO 
 RMS     Force            0.003772     0.000300     NO 
 Maximum Displacement     0.436482     0.001800     NO 
 RMS     Displacement     0.092711     0.001200     NO 
 Predicted change in Energy=-8.863819D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 20:19:52 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.309325   -2.123774    1.098541
      2          6           0        2.581347   -0.755883    0.472472
      3          1           0        1.254209   -2.367878    1.046446
      4          1           0        2.618271   -2.107347    2.138633
      5          1           0        2.875546   -2.900965    0.597122
      6          6           0        2.226413   -0.778916   -1.002758
      7          7           0        1.782531    0.294986    1.123056
      8          1           0        3.638806   -0.524153    0.565282
      9          1           0        2.291548    1.168081    1.129261
     10          1           0        1.628782    0.056146    2.092896
     11          8           0        3.042776   -1.398101   -1.824004
     12          1           0        3.845489   -1.716794   -1.404928
     13          8           0        1.211294   -0.281239   -1.436083
     14          1           0       -3.328515    0.470687    0.461150
     15          8           0       -0.846470   -1.017595    0.837340
     16          1           0       -3.152313   -1.280957   -2.035452
     17          6           0       -2.746779   -0.086540   -0.270901
     18          6           0       -2.020235   -1.147010    0.534564
     19          6           0       -3.683054   -0.641876   -1.336312
     20          8           0       -2.660926   -2.200635    0.954913
     21          1           0       -4.124097    0.184806   -1.881750
     22          1           0       -3.577332   -2.239427    0.672365
     23          1           0       -2.069320    1.772665   -0.820578
     24          7           0       -1.727032    0.823006   -0.813346
     25          1           0       -1.524552    0.588479   -1.777107
     26          1           0       -4.503020   -1.204967   -0.901533
     27         29           0        0.032320    0.732654    0.187029
     28         17           0        0.381118    2.990068    0.224764
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528752   0.000000
     3  H    1.084237   2.165472   0.000000
     4  H    1.085131   2.145672   1.766752   0.000000
     5  H    1.084460   2.168748   1.764882   1.752791   0.000000
     6  C    2.496192   1.517502   2.769335   3.433164   2.735704
     7  N    2.475583   1.471629   2.715849   2.738807   3.418390
     8  H    2.147248   1.086523   3.052400   2.454267   2.496561
     9  H    3.292046   2.053532   3.685910   3.442965   4.145040
    10  H    2.490769   2.047570   2.666693   2.379470   3.540658
    11  O    3.099326   2.428819   3.518369   4.047928   2.854543
    12  H    2.965264   2.458869   3.626000   3.770334   2.520170
    13  O    3.320380   2.396856   3.243278   4.253569   3.710340
    14  H    6.238809   6.035816   5.422305   6.695108   7.062358
    15  O    3.354236   3.457101   2.505961   3.858154   4.178299
    16  H    6.353089   6.280146   5.486067   7.169766   6.774212
    17  C    5.620488   5.421213   4.790388   6.218784   6.347046
    18  C    4.474061   4.618592   3.531929   5.001102   5.200859
    19  C    6.635747   6.521305   5.747451   7.343674   7.201173
    20  O    4.972919   5.459073   3.919774   5.411083   5.592047
    21  H    7.456581   7.168699   6.634509   8.177834   8.041256
    22  H    5.903196   6.337995   4.847703   6.368115   6.487135
    23  H    6.167478   5.449242   5.628118   6.766456   6.950136
    24  N    5.350795   4.765328   4.746406   6.015215   6.086141
    25  H    5.506748   4.870967   4.943077   6.305829   6.097052
    26  H    7.159088   7.230340   6.188107   7.795491   7.717876
    27  Cu   3.764942   2.965596   3.441643   4.308306   4.631986
    28  Cl   5.534695   4.351382   5.490449   5.886543   6.408205
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.422681   0.000000
     8  H    2.125678   2.104247   0.000000
     9  H    2.888000   1.010659   2.235359   0.000000
    10  H    3.261528   1.010581   2.590472   1.613769   0.000000
    11  O    1.313119   3.624903   2.612992   3.983893   4.410931
    12  H    1.913834   3.833244   2.312323   4.142384   4.504650
    13  O    1.210752   2.684686   3.155517   3.138227   3.569568
    14  H    5.878926   5.156722   7.038758   5.702442   5.235384
    15  O    3.589643   2.952313   4.520531   3.835304   2.975939
    16  H    5.499927   6.067326   7.311352   6.756391   6.456777
    17  C    5.074213   4.754296   6.454952   5.377664   4.975282
    18  C    4.531321   4.109343   5.693297   4.929988   4.146240
    19  C    5.920460   6.066203   7.565683   6.711994   6.360999
    20  O    5.453425   5.099089   6.530622   5.992132   4.978922
    21  H    6.483083   6.627915   8.170266   7.154965   6.993568
    22  H    6.214707   5.945965   7.417970   6.801736   5.864400
    23  H    4.999708   4.560482   6.307034   4.815035   5.011060
    24  N    4.269867   4.042956   5.701550   4.476806   4.505087
    25  H    4.066833   4.408388   5.777976   4.831722   5.020341
    26  H    6.743667   6.771778   8.300867   7.478077   6.939453
    27  Cu   2.917959   2.032471   3.837887   2.486264   2.576564
    28  Cl   4.372319   3.167705   4.803981   2.790609   3.695198
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959968   0.000000
    13  O    2.179952   3.000129   0.000000
    14  H    7.021941   7.728756   4.977424   0.000000
    15  O    4.727977   5.247011   3.153579   2.918399   0.000000
    16  H    6.199803   7.039656   4.516607   3.054885   3.693129
    17  C    6.136063   6.884893   4.130605   1.088494   2.388773
    18  C    5.591061   6.204273   3.882755   2.081810   1.219075
    19  C    6.785758   7.605204   4.908631   2.143447   3.593346
    20  O    6.395205   6.938039   4.939132   2.797399   2.169253
    21  H    7.339823   8.207177   5.374217   2.490755   4.425162
    22  H    7.124992   7.725708   5.586679   2.729696   2.996281
    23  H    6.098700   6.892224   3.919157   2.218907   3.468372
    24  N    5.357781   6.152524   3.200143   2.076829   2.624494
    25  H    4.980882   5.855779   2.890944   2.877143   3.142388
    26  H    7.604426   8.379319   5.813123   2.458492   4.053288
    27  Cu   4.200859   4.803580   2.247766   3.382157   2.063625
    28  Cl   5.526111   6.067316   3.761523   4.490494   4.235987
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.169038   0.000000
    18  C    2.811499   1.516983   0.000000
    19  C    1.085775   1.523190   2.553489   0.000000
    20  O    3.166947   2.445280   1.302807   2.953674   0.000000
    21  H    1.765347   2.136695   3.469661   1.084170   3.984703
    22  H    2.903718   2.492888   1.907070   2.568682   0.959760
    23  H    3.460260   2.053714   3.219211   2.949598   4.391980
    24  N    2.819863   1.470171   2.404952   2.499079   3.625094
    25  H    2.492215   2.053812   2.932822   2.523332   4.066256
    26  H    1.765207   2.175536   2.868790   1.085564   2.798403
    27  Cu   4.374464   2.933287   2.804799   4.244280   4.055541
    28  Cl   5.986264   4.415307   4.793525   5.669698   6.060574
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.563616   0.000000
    23  H    2.805262   4.538707   0.000000
    24  N    2.700871   3.874202   1.009488   0.000000
    25  H    2.632781   4.267419   1.616792   1.012341   0.000000
    26  H    1.742377   2.098609   3.846524   3.438977   3.585296
    27  Cu   4.675018   4.700894   2.552212   2.025891   2.510472
    28  Cl   5.709979   6.573986   2.929070   3.196581   3.661516
                   26         27         28
    26  H    0.000000
    27  Cu   5.050609   0.000000
    28  Cl   6.536181   2.284513   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.78D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.342968   -2.090214   -1.056167
      2          6           0       -2.586968   -0.711242   -0.442994
      3          1           0       -1.290226   -2.347000   -1.019208
      4          1           0       -2.669783   -2.082918   -2.090888
      5          1           0       -2.909992   -2.853817   -0.535160
      6          6           0       -2.206668   -0.720269    1.026054
      7          7           0       -1.786595    0.321176   -1.120644
      8          1           0       -3.642917   -0.467308   -0.520460
      9          1           0       -2.284729    1.200506   -1.129189
     10          1           0       -1.652775    0.068262   -2.089870
     11          8           0       -3.016229   -1.318708    1.869122
     12          1           0       -3.830038   -1.632431    1.468085
     13          8           0       -1.178023   -0.230104    1.435382
     14          1           0        3.337012    0.440365   -0.549480
     15          8           0        0.830437   -1.020938   -0.863690
     16          1           0        3.182584   -1.277457    1.971941
     17          6           0        2.761239   -0.100219    0.199568
     18          6           0        2.007601   -1.161413   -0.579622
     19          6           0        3.708968   -0.653973    1.255634
     20          8           0        2.627689   -2.228264   -0.997505
     21          1           0        4.169721    0.173827    1.782775
     22          1           0        3.548330   -2.275122   -0.730367
     23          1           0        2.116682    1.774171    0.737105
     24          7           0        1.762519    0.828911    0.747909
     25          1           0        1.573976    0.609074    1.717940
     26          1           0        4.514147   -1.232821    0.813966
     27         29           0       -0.015006    0.748328   -0.220671
     28         17           0       -0.336264    3.009331   -0.281171
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6073862      0.4044546      0.3096206
 Leave Link  202 at Wed Jul 28 20:19:52 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1577.7244720810 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2131
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.49D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     121
 GePol: Fraction of low-weight points (<1% of avg)   =       5.68%
 GePol: Cavity surface area                          =    288.667 Ang**2
 GePol: Cavity volume                                =    302.886 Ang**3
 Leave Link  301 at Wed Jul 28 20:19:52 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.02D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.54D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 20:19:53 2021, MaxMem=  4294967296 cpu:         6.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 20:19:53 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-46066.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000192    0.000126    0.000142 Ang=  -0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999844    0.012437   -0.008669   -0.009042 Ang=   2.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.56D-02
 Max alpha theta=  2.567 degrees.
 Max  beta theta=  2.553 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Wed Jul 28 20:19:54 2021, MaxMem=  4294967296 cpu:        12.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13623483.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2091.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.72D-15 for   1551   1232.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2091.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.40D-11 for   1517   1515.
 E= -2747.58982873474    
 DIIS: error= 4.15D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58982873474     IErMin= 1 ErrMin= 4.15D-05
 ErrMax= 4.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 1.97D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   102.342 Goal=   None    Shift=    0.000
 Gap=   126.422 Goal=   None    Shift=    0.000
 RMSDP=1.29D-05 MaxDP=9.84D-04              OVMax= 5.68D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.29D-05    CP:  1.00D+00
 E= -2747.58982878368     Delta-E=       -0.000000048938 Rises=F Damp=F
 DIIS: error= 1.13D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58982878368     IErMin= 2 ErrMin= 1.13D-06
 ErrMax= 1.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-09 BMatP= 1.97D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-02 0.997D+00
 Coeff:      0.328D-02 0.997D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=2.11D-04 DE=-4.89D-08 OVMax= 1.50D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  1.00D+00  1.10D+00
 E= -2747.58982878367     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58982878368     IErMin= 2 ErrMin= 1.13D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 8.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.242D-02 0.544D+00 0.459D+00
 Coeff:     -0.242D-02 0.544D+00 0.459D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.15D-07 MaxDP=1.08D-04 DE= 6.37D-12 OVMax= 9.68D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.83D-07    CP:  1.00D+00  1.08D+00  4.68D-01
 E= -2747.58982878551     Delta-E=       -0.000000001834 Rises=F Damp=F
 DIIS: error= 1.72D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58982878551     IErMin= 4 ErrMin= 1.72D-07
 ErrMax= 1.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 8.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.858D-03 0.113D+00 0.132D+00 0.755D+00
 Coeff:     -0.858D-03 0.113D+00 0.132D+00 0.755D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.38D-07 MaxDP=3.50D-05 DE=-1.83D-09 OVMax= 1.79D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.63D-07    CP:  1.00D+00  1.08D+00  5.83D-01  8.09D-01
 E= -2747.58982878558     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58982878558     IErMin= 5 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-11 BMatP= 1.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.242D-05-0.447D-01-0.178D-01 0.435D+00 0.627D+00
 Coeff:      0.242D-05-0.447D-01-0.178D-01 0.435D+00 0.627D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.43D-07 MaxDP=1.88D-05 DE=-7.64D-11 OVMax= 1.43D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.35D-08    CP:  1.00D+00  1.08D+00  5.16D-01  1.01D+00  5.94D-01
 E= -2747.58982878565     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 8.32D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58982878565     IErMin= 6 ErrMin= 8.32D-08
 ErrMax= 8.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-12 BMatP= 7.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.557D-04-0.263D-01-0.164D-01 0.141D+00 0.264D+00 0.638D+00
 Coeff:      0.557D-04-0.263D-01-0.164D-01 0.141D+00 0.264D+00 0.638D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.87D-08 MaxDP=3.46D-06 DE=-6.91D-11 OVMax= 1.14D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.72D-08    CP:  1.00D+00  1.08D+00  5.24D-01  1.00D+00  7.03D-01
                    CP:  1.06D+00
 E= -2747.58982878569     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 7.14D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58982878569     IErMin= 7 ErrMin= 7.14D-08
 ErrMax= 7.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-12 BMatP= 7.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-04 0.493D-02-0.708D-04-0.779D-01-0.104D+00 0.220D+00
 Coeff-Com:  0.957D+00
 Coeff:      0.156D-04 0.493D-02-0.708D-04-0.779D-01-0.104D+00 0.220D+00
 Coeff:      0.957D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.54D-08 MaxDP=5.90D-06 DE=-3.27D-11 OVMax= 1.77D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.00D+00  1.08D+00  5.09D-01  1.01D+00  6.88D-01
                    CP:  1.49D+00  1.80D+00
 E= -2747.58982878578     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 6.91D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58982878578     IErMin= 8 ErrMin= 6.91D-08
 ErrMax= 6.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-12 BMatP= 3.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-04 0.211D-01 0.120D-01-0.126D+00-0.227D+00-0.386D+00
 Coeff-Com:  0.315D+00 0.139D+01
 Coeff:     -0.379D-04 0.211D-01 0.120D-01-0.126D+00-0.227D+00-0.386D+00
 Coeff:      0.315D+00 0.139D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.74D-08 MaxDP=9.72D-06 DE=-9.73D-11 OVMax= 3.11D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.00D+00  1.08D+00  4.97D-01  1.00D+00  7.49D-01
                    CP:  2.12D+00  3.00D+00  2.43D+00
 E= -2747.58982878573     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 5.14D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 8 EnMin= -2747.58982878578     IErMin= 9 ErrMin= 5.14D-08
 ErrMax= 5.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 2.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.301D-04-0.950D-03 0.328D-02 0.721D-01 0.850D-01-0.379D+00
 Coeff-Com: -0.111D+01 0.221D+00 0.211D+01
 Coeff:     -0.301D-04-0.950D-03 0.328D-02 0.721D-01 0.850D-01-0.379D+00
 Coeff:     -0.111D+01 0.221D+00 0.211D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.56D-07 MaxDP=1.97D-05 DE= 5.37D-11 OVMax= 6.06D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.47D-08    CP:  1.00D+00  1.08D+00  4.75D-01  9.79D-01  8.57D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58982878571     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 2.05D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 8 EnMin= -2747.58982878578     IErMin=10 ErrMin= 2.05D-08
 ErrMax= 2.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 1.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.591D-05-0.937D-02-0.392D-02 0.753D-01 0.131D+00 0.167D-01
 Coeff-Com: -0.460D+00-0.571D+00 0.761D+00 0.106D+01
 Coeff:      0.591D-05-0.937D-02-0.392D-02 0.753D-01 0.131D+00 0.167D-01
 Coeff:     -0.460D+00-0.571D+00 0.761D+00 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.95D-08 MaxDP=8.10D-06 DE= 1.91D-11 OVMax= 2.81D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.11D-08    CP:  1.00D+00  1.07D+00  4.69D-01  9.61D-01  9.22D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
 E= -2747.58982878569     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 6.19D-09 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin= 8 EnMin= -2747.58982878578     IErMin=11 ErrMin= 6.19D-09
 ErrMax= 6.19D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-14 BMatP= 3.58D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.673D-05-0.325D-02-0.183D-02 0.148D-01 0.384D-01 0.485D-01
 Coeff-Com:  0.327D-01-0.269D+00-0.220D-01 0.367D+00 0.795D+00
 Coeff:      0.673D-05-0.325D-02-0.183D-02 0.148D-01 0.384D-01 0.485D-01
 Coeff:      0.327D-01-0.269D+00-0.220D-01 0.367D+00 0.795D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=1.94D-06 DE= 2.55D-11 OVMax= 4.05D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.47D-09    CP:  1.00D+00  1.07D+00  4.70D-01  9.58D-01  9.37D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.18D+00
 E= -2747.58982878565     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 5.12D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin= 8 EnMin= -2747.58982878578     IErMin=12 ErrMin= 5.12D-09
 ErrMax= 5.12D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-14 BMatP= 7.16D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.821D-06 0.209D-02 0.915D-03-0.186D-01-0.269D-01-0.968D-02
 Coeff-Com:  0.141D+00 0.963D-01-0.184D+00-0.239D+00 0.730D-01 0.116D+01
 Coeff:     -0.821D-06 0.209D-02 0.915D-03-0.186D-01-0.269D-01-0.968D-02
 Coeff:      0.141D+00 0.963D-01-0.184D+00-0.239D+00 0.730D-01 0.116D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.91D-09 MaxDP=1.08D-06 DE= 3.27D-11 OVMax= 1.26D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.73D-09    CP:  1.00D+00  1.07D+00  4.70D-01  9.53D-01  9.54D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.29D+00  1.68D+00
 E= -2747.58982878568     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 4.44D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin= 8 EnMin= -2747.58982878578     IErMin=13 ErrMin= 4.44D-09
 ErrMax= 4.44D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-15 BMatP= 2.02D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-05 0.769D-03 0.446D-03-0.382D-02-0.854D-02-0.112D-01
 Coeff-Com: -0.571D-03 0.544D-01 0.948D-03-0.803D-01-0.156D+00 0.501D-01
 Coeff-Com:  0.115D+01
 Coeff:     -0.147D-05 0.769D-03 0.446D-03-0.382D-02-0.854D-02-0.112D-01
 Coeff:     -0.571D-03 0.544D-01 0.948D-03-0.803D-01-0.156D+00 0.501D-01
 Coeff:      0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.77D-09 MaxDP=5.34D-07 DE=-2.64D-11 OVMax= 7.58D-08

 Error on total polarization charges =  0.01461
 SCF Done:  E(UBHandHLYP) =  -2747.58982879     A.U. after   13 cycles
            NFock= 13  Conv=0.38D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739182281330D+03 PE=-9.662523486467D+03 EE= 2.598026904271D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Wed Jul 28 20:21:40 2021, MaxMem=  4294967296 cpu:      1660.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17966382D+03


 **** Warning!!: The largest beta MO coefficient is  0.18072992D+03

 Leave Link  801 at Wed Jul 28 20:21:40 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 20:21:41 2021, MaxMem=  4294967296 cpu:        22.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 20:21:41 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 20:25:39 2021, MaxMem=  4294967296 cpu:      3766.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.82D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.74D+00 5.54D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-01 2.00D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.52D-03 6.66D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.82D-05 6.10D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.25D-07 3.92D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.72D-09 4.67D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.76D-11 5.46D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.66D-13 3.80D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.56D-15 3.50D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.96 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 20:42:00 2021, MaxMem=  4294967296 cpu:     15643.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Wed Jul 28 20:42:09 2021, MaxMem=  4294967296 cpu:       148.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 20:42:09 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 20:45:37 2021, MaxMem=  4294967296 cpu:      3313.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.20150405D+00-3.31580195D+00-6.08482274D-01
 Polarizability= 1.68835461D+02 7.21828358D-01 1.60189169D+02
                 6.27606593D+00 2.95348745D+00 1.35863203D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000029573    0.000006153    0.000002984
      2        6          -0.000036543   -0.000014076   -0.000003484
      3        1          -0.000003960   -0.000002289   -0.000005774
      4        1           0.000010765   -0.000007113    0.000001271
      5        1          -0.000001000    0.000021757    0.000007583
      6        6          -0.000066090    0.000077909    0.000024151
      7        7          -0.000006744    0.000003747   -0.000012332
      8        1           0.000004834    0.000035254    0.000026105
      9        1          -0.000042548    0.000002661    0.000048926
     10        1          -0.000011811    0.000011206    0.000008172
     11        8           0.000099576   -0.000017107   -0.000039147
     12        1          -0.000003821    0.000057773   -0.000028688
     13        8          -0.000018126    0.000024467    0.000075224
     14        1           0.000112970    0.000022231    0.000105553
     15        8          -0.000195247   -0.000141143    0.000041974
     16        1          -0.000022929    0.000005008   -0.000190981
     17        6          -0.000383296    0.000330778    0.000420459
     18        6          -0.000012707   -0.000019764    0.000066274
     19        6           0.000151697   -0.000177731   -0.000159000
     20        8          -0.000003795   -0.000014915   -0.000149315
     21        1           0.000026367   -0.000018959   -0.000054308
     22        1           0.000020688   -0.000017261    0.000145496
     23        1          -0.000001429    0.000031156   -0.000045338
     24        7           0.000192268    0.000018713   -0.000238581
     25        1           0.000094573   -0.000190789    0.000007703
     26        1          -0.000021025   -0.000002809   -0.000026311
     27       29           0.000098459   -0.000004745    0.000007321
     28       17          -0.000010700   -0.000020114   -0.000035940
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000420459 RMS     0.000102727
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 20:45:38 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000334443 RMS     0.000105888
 Search for a local minimum.
 Step number   7 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10589D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  1  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00020   0.00201   0.00252   0.00271   0.00303
     Eigenvalues ---    0.00354   0.00528   0.01103   0.01276   0.01330
     Eigenvalues ---    0.01596   0.02880   0.03019   0.03239   0.03560
     Eigenvalues ---    0.03772   0.03967   0.04168   0.04345   0.04532
     Eigenvalues ---    0.04707   0.04739   0.04827   0.04927   0.04978
     Eigenvalues ---    0.05006   0.05477   0.05756   0.05793   0.05963
     Eigenvalues ---    0.07241   0.07391   0.08024   0.08926   0.09324
     Eigenvalues ---    0.09888   0.12468   0.12659   0.13284   0.13298
     Eigenvalues ---    0.13740   0.14854   0.16056   0.16379   0.16864
     Eigenvalues ---    0.16938   0.17897   0.18092   0.20417   0.21346
     Eigenvalues ---    0.24407   0.24553   0.25214   0.29574   0.29889
     Eigenvalues ---    0.31575   0.32724   0.34159   0.35685   0.35914
     Eigenvalues ---    0.36015   0.36235   0.36254   0.36368   0.36860
     Eigenvalues ---    0.36927   0.37121   0.46937   0.47490   0.47590
     Eigenvalues ---    0.48016   0.49368   0.50998   0.55504   0.55896
     Eigenvalues ---    0.74288   0.83267   0.90931
 Eigenvalue     1 is  -2.02D-04 should be greater than     0.000000 Eigenvector:
                          D55       D61       D38       D58       D40
   1                   -0.26661  -0.26451   0.24530  -0.23750   0.23588
                          D53       D54       D59       D60       D39
   1                   -0.23491  -0.23315  -0.23280  -0.23104   0.23060
 RFO step:  Lambda=-2.21093169D-04 EMin=-2.02442876D-04
 I=     1 Eig=   -2.02D-04 Dot1=  3.32D-05
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  3.32D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -4.67D-07.
 Quintic linear search produced a step of  0.00772.
 Iteration  1 RMS(Cart)=  0.11746051 RMS(Int)=  0.00402726
 Iteration  2 RMS(Cart)=  0.00745747 RMS(Int)=  0.00056481
 Iteration  3 RMS(Cart)=  0.00001151 RMS(Int)=  0.00056475
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00056475
 ITry= 1 IFail=0 DXMaxC= 5.44D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88892  -0.00002   0.00000  -0.00025  -0.00025   2.88867
    R2        2.04891   0.00000   0.00000   0.00009   0.00009   2.04900
    R3        2.05060  -0.00001   0.00000  -0.00004  -0.00004   2.05056
    R4        2.04933  -0.00001   0.00000  -0.00004  -0.00004   2.04929
    R5        2.86766   0.00002   0.00000  -0.00117  -0.00117   2.86650
    R6        2.78098  -0.00007   0.00000  -0.00092  -0.00092   2.78006
    R7        2.05323   0.00001   0.00000  -0.00030  -0.00030   2.05293
    R8        2.48144   0.00010   0.00000  -0.00008  -0.00008   2.48136
    R9        2.28799   0.00000   0.00000   0.00017   0.00017   2.28816
   R10        1.90987  -0.00002   0.00000   0.00007   0.00007   1.90994
   R11        1.90972   0.00000   0.00000   0.00008   0.00008   1.90981
   R12        3.84081  -0.00008   0.00000  -0.00422  -0.00422   3.83660
   R13        1.81408  -0.00005   0.00000   0.00063   0.00063   1.81471
   R14        2.05696   0.00003   0.00000   0.00241   0.00242   2.05937
   R15        2.30372   0.00001   0.00000   0.00052   0.00108   2.30479
   R16        3.89969   0.00021   0.00000   0.01932   0.02017   3.91986
   R17        2.05182   0.00009   0.00000  -0.00033  -0.00033   2.05149
   R18        2.86668   0.00009   0.00000   0.00207   0.00177   2.86846
   R19        2.87841   0.00025   0.00000  -0.00634  -0.00635   2.87207
   R20        2.77822   0.00009   0.00000  -0.00214  -0.00306   2.77516
   R21        2.46195   0.00002   0.00000  -0.00049  -0.00049   2.46146
   R22        2.04878   0.00000   0.00000   0.00025   0.00025   2.04903
   R23        2.05142   0.00001   0.00000   0.00100   0.00100   2.05242
   R24        1.81368  -0.00007   0.00000   0.00075   0.00075   1.81443
   R25        1.90766   0.00003   0.00000   0.00027   0.00027   1.90792
   R26        1.91305   0.00005   0.00000   0.00097   0.00097   1.91401
   R27        3.82838  -0.00011   0.00000  -0.00680  -0.00712   3.82126
   R28        4.31710  -0.00002   0.00000   0.00634   0.00634   4.32345
    A1        1.93364   0.00000   0.00000  -0.00065  -0.00065   1.93298
    A2        1.90533   0.00002   0.00000   0.00009   0.00009   1.90542
    A3        1.93799  -0.00003   0.00000  -0.00031  -0.00031   1.93767
    A4        1.90342   0.00001   0.00000   0.00055   0.00055   1.90397
    A5        1.90132   0.00000   0.00000  -0.00031  -0.00031   1.90100
    A6        1.88113   0.00000   0.00000   0.00069   0.00069   1.88182
    A7        1.92082   0.00007   0.00000  -0.00064  -0.00064   1.92018
    A8        1.94047   0.00026   0.00000  -0.00006  -0.00006   1.94041
    A9        1.90607  -0.00008   0.00000   0.00084   0.00084   1.90691
   A10        1.88983  -0.00031   0.00000   0.00050   0.00051   1.89033
   A11        1.89011   0.00007   0.00000  -0.00033  -0.00033   1.88978
   A12        1.91583  -0.00003   0.00000  -0.00033  -0.00034   1.91550
   A13        2.05979   0.00014   0.00000  -0.00204  -0.00204   2.05775
   A14        2.13861  -0.00016   0.00000   0.00027   0.00027   2.13888
   A15        2.08430   0.00002   0.00000   0.00178   0.00178   2.08608
   A16        1.92433  -0.00007   0.00000   0.00068   0.00068   1.92501
   A17        1.91567   0.00027   0.00000   0.00066   0.00066   1.91633
   A18        2.00160  -0.00033   0.00000   0.00146   0.00146   2.00306
   A19        1.84929  -0.00006   0.00000  -0.00014  -0.00014   1.84915
   A20        1.82400   0.00011   0.00000  -0.00195  -0.00195   1.82205
   A21        1.94105   0.00009   0.00000  -0.00092  -0.00092   1.94013
   A22        1.98599   0.00003   0.00000  -0.00157  -0.00157   1.98442
   A23        2.00621   0.00000   0.00000  -0.00691  -0.00844   1.99777
   A24        1.83045  -0.00002   0.00000  -0.00873  -0.00842   1.82203
   A25        1.90556   0.00015   0.00000   0.00270   0.00214   1.90769
   A26        1.87773   0.00002   0.00000  -0.00768  -0.00745   1.87028
   A27        1.99425   0.00001   0.00000   0.01457   0.01575   2.01000
   A28        1.87150   0.00003   0.00000  -0.00822  -0.01092   1.86058
   A29        1.97560  -0.00018  -0.00001   0.00507   0.00632   1.98192
   A30        2.11624  -0.00006   0.00000  -0.01030  -0.01236   2.10388
   A31        2.07056  -0.00008   0.00000   0.00248   0.00349   2.07405
   A32        2.09571   0.00014   0.00000   0.00752   0.00854   2.10426
   A33        1.94391   0.00016   0.00000   0.00376   0.00376   1.94767
   A34        1.90044  -0.00011   0.00000  -0.00304  -0.00305   1.89739
   A35        1.89843  -0.00004   0.00000   0.00816   0.00816   1.90659
   A36        1.90070  -0.00003   0.00000   0.00204   0.00203   1.90273
   A37        1.95332   0.00001   0.00000  -0.00600  -0.00601   1.94731
   A38        1.86475  -0.00001   0.00000  -0.00531  -0.00532   1.85943
   A39        1.99025   0.00015   0.00000   0.00246   0.00246   1.99272
   A40        1.92779  -0.00004   0.00000  -0.00221  -0.00099   1.92679
   A41        1.92481   0.00002   0.00000  -0.00244  -0.00176   1.92305
   A42        1.97423   0.00001   0.00000  -0.01692  -0.02046   1.95377
   A43        1.85348   0.00005   0.00000   0.00144   0.00095   1.85443
   A44        1.91766  -0.00001   0.00000  -0.00379  -0.00280   1.91487
   A45        1.86092  -0.00002   0.00000   0.02591   0.02699   1.88791
   A46        1.60975   0.00028   0.00000   0.00284   0.00327   1.61302
   A47        1.64456  -0.00013   0.00000  -0.00489  -0.00499   1.63958
   A48        1.39348   0.00000   0.00000  -0.00602  -0.00695   1.38654
   A49        2.68576  -0.00007   0.00000   0.00589   0.00550   2.69126
   A50        1.66763  -0.00001   0.00000  -0.00530  -0.00459   1.66304
   A51        3.00323   0.00028   0.00000  -0.00318  -0.00367   2.99956
   A52        3.24835   0.00026   0.00000  -0.02979  -0.02986   3.21849
    D1       -1.09859   0.00009   0.00000  -0.00674  -0.00674  -1.10533
    D2        0.99527  -0.00007   0.00000  -0.00656  -0.00656   0.98871
    D3        3.11191   0.00001   0.00000  -0.00646  -0.00646   3.10545
    D4        3.08820   0.00007   0.00000  -0.00707  -0.00707   3.08114
    D5       -1.10112  -0.00009   0.00000  -0.00689  -0.00689  -1.10801
    D6        1.01552  -0.00001   0.00000  -0.00679  -0.00679   1.00873
    D7        1.01666   0.00008   0.00000  -0.00779  -0.00779   1.00887
    D8        3.11053  -0.00009   0.00000  -0.00762  -0.00761   3.10291
    D9       -1.05602  -0.00001   0.00000  -0.00751  -0.00751  -1.06353
   D10       -1.30697   0.00000   0.00000  -0.00376  -0.00376  -1.31073
   D11        1.80107   0.00004   0.00000  -0.00353  -0.00353   1.79754
   D12        2.85193  -0.00017   0.00000  -0.00361  -0.00361   2.84832
   D13       -0.32322  -0.00013   0.00000  -0.00339  -0.00339  -0.32661
   D14        0.77548  -0.00001   0.00000  -0.00331  -0.00331   0.77217
   D15       -2.39967   0.00003   0.00000  -0.00309  -0.00309  -2.40276
   D16        2.56847   0.00007   0.00000  -0.00393  -0.00393   2.56453
   D17        0.53769   0.00002   0.00000  -0.00455  -0.00455   0.53314
   D18       -1.66201  -0.00007   0.00000  -0.00499  -0.00499  -1.66700
   D19       -1.60256   0.00012   0.00000  -0.00443  -0.00443  -1.60699
   D20        2.64985   0.00007   0.00000  -0.00505  -0.00505   2.64480
   D21        0.45015  -0.00001   0.00000  -0.00549  -0.00549   0.44466
   D22        0.45755   0.00002   0.00000  -0.00472  -0.00472   0.45283
   D23       -1.57323  -0.00003   0.00000  -0.00534  -0.00534  -1.57857
   D24        2.51026  -0.00012   0.00000  -0.00578  -0.00578   2.50448
   D25       -0.09161  -0.00002   0.00000   0.00281   0.00281  -0.08880
   D26        3.08246  -0.00006   0.00000   0.00262   0.00262   3.08508
   D27        1.29019   0.00033   0.00000   0.00356   0.00372   1.29392
   D28       -2.29338   0.00030   0.00000   0.00916   0.00899  -2.28438
   D29       -2.88410   0.00013   0.00000   0.00389   0.00406  -2.88004
   D30       -0.18448   0.00009   0.00000   0.00949   0.00933  -0.17516
   D31       -0.89628   0.00016   0.00000   0.00227   0.00243  -0.89385
   D32        1.80333   0.00012   0.00000   0.00787   0.00770   1.81103
   D33        0.00856   0.00006   0.00001  -0.05345  -0.05307  -0.04450
   D34       -3.09380   0.00001   0.00000  -0.04488  -0.04468  -3.13848
   D35        3.07870   0.00018   0.00000  -0.05695  -0.05679   3.02191
   D36       -0.16965  -0.00008   0.00000  -0.02715  -0.02693  -0.19658
   D37        1.25828  -0.00007   0.00000  -0.05480  -0.05512   1.20316
   D38       -1.76568  -0.00003  -0.00002   0.14718   0.14726  -1.61842
   D39        1.33613   0.00002  -0.00001   0.13836   0.13860   1.47473
   D40        2.43163  -0.00021  -0.00002   0.14153   0.14146   2.57310
   D41       -0.74975  -0.00016  -0.00002   0.13271   0.13281  -0.61694
   D42        0.22722  -0.00001  -0.00001   0.13093   0.13053   0.35775
   D43       -2.95416   0.00004  -0.00001   0.12212   0.12188  -2.83228
   D44       -3.05040  -0.00007   0.00000   0.01801   0.01797  -3.03243
   D45        1.13668  -0.00002   0.00000   0.01812   0.01808   1.15476
   D46       -0.92101   0.00000   0.00000   0.02697   0.02693  -0.89407
   D47       -1.00729   0.00001   0.00000   0.01789   0.01867  -0.98862
   D48       -3.10339   0.00006   0.00000   0.01800   0.01878  -3.08461
   D49        1.12211   0.00008   0.00000   0.02685   0.02763   1.14974
   D50        1.14178  -0.00009   0.00000   0.02259   0.02184   1.16362
   D51       -0.95433  -0.00004   0.00000   0.02270   0.02195  -0.93238
   D52       -3.01201  -0.00002   0.00000   0.03155   0.03080  -2.98122
   D53       -0.54544  -0.00004   0.00001  -0.14095  -0.14098  -0.68642
   D54       -2.58887  -0.00009   0.00001  -0.13989  -0.14047  -2.72935
   D55        1.61216  -0.00008   0.00002  -0.15997  -0.15996   1.45220
   D56       -2.50633  -0.00004   0.00001  -0.12348  -0.12298  -2.62931
   D57        1.73343  -0.00009   0.00001  -0.12242  -0.12247   1.61095
   D58       -0.34873  -0.00008   0.00001  -0.14250  -0.14196  -0.49069
   D59        1.56141   0.00005   0.00001  -0.13968  -0.13951   1.42190
   D60       -0.48202   0.00000   0.00001  -0.13862  -0.13901  -0.62102
   D61       -2.56417   0.00001   0.00002  -0.15870  -0.15849  -2.72266
   D62       -3.13302  -0.00007   0.00000   0.03475   0.03475  -3.09827
   D63        0.04732  -0.00012   0.00000   0.04363   0.04362   0.09094
   D64        0.29143   0.00007  -0.00001   0.09845   0.09759   0.38902
   D65       -2.39704   0.00014  -0.00001   0.09041   0.08979  -2.30725
   D66        2.45459   0.00002  -0.00001   0.08046   0.07983   2.53442
   D67       -0.23388   0.00009   0.00000   0.07242   0.07202  -0.16185
   D68       -1.82715   0.00006  -0.00001   0.09413   0.09419  -1.73296
   D69        1.76756   0.00013   0.00000   0.08609   0.08639   1.85396
         Item               Value     Threshold  Converged?
 Maximum Force            0.000334     0.000450     YES
 RMS     Force            0.000106     0.000300     YES
 Maximum Displacement     0.544043     0.001800     NO 
 RMS     Displacement     0.117378     0.001200     NO 
 Predicted change in Energy=-6.967078D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 20:45:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.351657   -2.111789    1.127145
      2          6           0        2.607608   -0.739942    0.503284
      3          1           0        1.304684   -2.381695    1.045440
      4          1           0        2.630224   -2.084092    2.175524
      5          1           0        2.950560   -2.876363    0.644708
      6          6           0        2.305062   -0.780599   -0.982567
      7          7           0        1.758352    0.291060    1.119776
      8          1           0        3.654163   -0.477948    0.630818
      9          1           0        2.243528    1.177399    1.142402
     10          1           0        1.573705    0.050869    2.083922
     11          8           0        3.169918   -1.377915   -1.769593
     12          1           0        3.965158   -1.670413   -1.317684
     13          8           0        1.290617   -0.316897   -1.453753
     14          1           0       -3.191556    0.500095    0.532690
     15          8           0       -0.836096   -1.090785    0.746321
     16          1           0       -3.440208   -1.213323   -1.985177
     17          6           0       -2.742751   -0.086709   -0.268459
     18          6           0       -2.012973   -1.208115    0.448450
     19          6           0       -3.829170   -0.535002   -1.232107
     20          8           0       -2.646084   -2.289603    0.803677
     21          1           0       -4.242487    0.335876   -1.728548
     22          1           0       -3.557065   -2.328681    0.502866
     23          1           0       -2.029825    1.707605   -0.962489
     24          7           0       -1.712297    0.751615   -0.894572
     25          1           0       -1.539195    0.442353   -1.843394
     26          1           0       -4.652928   -1.013580   -0.710586
     27         29           0        0.035844    0.683919    0.119526
     28         17           0        0.347687    2.950183    0.153461
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528620   0.000000
     3  H    1.084287   2.164924   0.000000
     4  H    1.085110   2.145609   1.767120   0.000000
     5  H    1.084437   2.168390   1.764707   1.753198   0.000000
     6  C    2.495019   1.516884   2.770754   3.431961   2.730736
     7  N    2.475025   1.471144   2.712003   2.741553   3.417546
     8  H    2.147626   1.086362   3.052247   2.452400   2.499529
     9  H    3.291000   2.053588   3.682116   3.442993   4.144947
    10  H    2.489522   2.047622   2.658606   2.383838   3.540587
    11  O    3.098260   2.426762   3.522937   4.043996   2.849968
    12  H    2.962328   2.454515   3.628829   3.762404   2.516885
    13  O    3.317903   2.396544   3.241845   4.253137   3.702677
    14  H    6.156503   5.930334   5.365054   6.577997   7.009894
    15  O    3.368864   3.470051   2.517709   3.878743   4.187765
    16  H    6.636226   6.556875   5.750107   7.410790   7.108018
    17  C    5.657001   5.445057   4.834772   6.231489   6.405454
    18  C    4.508575   4.644562   3.569388   5.030844   5.240060
    19  C    6.801099   6.669760   5.912187   7.465614   7.414118
    20  O    5.011354   5.485706   3.959230   5.455605   5.629564
    21  H    7.591362   7.284385   6.771359   8.266328   8.227439
    22  H    5.945567   6.366105   4.892219   6.414059   6.532172
    23  H    6.176708   5.444700   5.645627   6.777916   6.957017
    24  N    5.366763   4.779155   4.762715   6.026957   6.105231
    25  H    5.521456   4.909246   4.940472   6.318123   6.112482
    26  H    7.324447   7.366392   6.359914   7.906954   7.944798
    27  Cu   3.767528   2.964560   3.444599   4.315069   4.631090
    28  Cl   5.530598   4.341272   5.490026   5.885800   6.400384
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.422228   0.000000
     8  H    2.124778   2.103462   0.000000
     9  H    2.890162   1.010695   2.234230   0.000000
    10  H    3.260303   1.010626   2.592193   1.613751   0.000000
    11  O    1.313078   3.623045   2.608910   3.983409   4.408957
    12  H    1.913110   3.828653   2.305505   4.138365   4.500309
    13  O    1.210840   2.685412   3.155586   3.143403   3.567988
    14  H    5.843714   4.988983   6.915929   5.510955   5.031485
    15  O    3.598908   2.963127   4.533357   3.845207   2.983235
    16  H    5.848128   6.239305   7.596993   6.913910   6.579899
    17  C    5.145081   4.725445   6.471652   5.333992   4.917766
    18  C    4.569027   4.113525   5.716890   4.928493   4.138124
    19  C    6.144216   6.118344   7.711940   6.741533   6.366346
    20  O    5.475547   5.114567   6.557826   6.003594   4.992340
    21  H    6.683817   6.642667   8.281666   7.142752   6.960190
    22  H    6.242404   5.957959   7.446032   6.807972   5.872547
    23  H    4.998280   4.548924   6.294679   4.793039   5.001082
    24  N    4.300535   4.039197   5.712927   4.469799   4.490021
    25  H    4.124918   4.435886   5.825775   4.874861   5.026652
    26  H    6.967200   6.793880   8.431727   7.469608   6.907480
    27  Cu   2.916979   2.030239   3.834525   2.482673   2.573834
    28  Cl   4.363554   3.161435   4.786725   2.777585   3.692671
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960304   0.000000
    13  O    2.181120   3.000614   0.000000
    14  H    7.021096   7.704125   4.970243   0.000000
    15  O    4.739242   5.258148   3.156286   2.850392   0.000000
    16  H    6.615688   7.449424   4.844244   3.055697   3.775911
    17  C    6.235405   6.971731   4.210222   1.089773   2.381865
    18  C    5.640116   6.250680   3.914889   2.077050   1.219645
    19  C    7.070122   7.877057   5.129222   2.143009   3.630643
    20  O    6.424857   6.970803   4.948251   2.855415   2.171754
    21  H    7.608056   8.459281   5.578250   2.498923   4.445654
    22  H    7.163821   7.767339   5.601398   2.852448   2.999222
    23  H    6.099932   6.890354   3.919858   2.245720   3.489413
    24  N    5.397832   6.186981   3.236031   2.070880   2.618147
    25  H    5.049215   5.919295   2.955693   2.894721   3.090548
    26  H    7.902604   8.664375   6.030207   2.443881   4.086165
    27  Cu   4.200279   4.800828   2.247509   3.258928   2.074301
    28  Cl   5.513217   6.049816   3.761126   4.321225   4.252322
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.168600   0.000000
    18  C    2.821271   1.517922   0.000000
    19  C    1.085599   1.519833   2.564357   0.000000
    20  O    3.093012   2.451849   1.302549   2.936450   0.000000
    21  H    1.763385   2.135332   3.477637   1.084302   3.981684
    22  H    2.729109   2.506888   1.908625   2.510270   0.960157
    23  H    3.401013   2.051707   3.239206   2.887840   4.413252
    24  N    2.834797   1.468550   2.394714   2.500092   3.606247
    25  H    2.524918   2.051554   2.863750   2.563762   3.961790
    26  H    1.770641   2.168719   2.889735   1.086093   2.819335
    27  Cu   4.484667   2.909466   2.808137   4.272121   4.062344
    28  Cl   6.021354   4.353336   4.790738   5.613595   6.069663
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.542438   0.000000
    23  H    2.713736   4.557557   0.000000
    24  N    2.696334   3.852820   1.009630   0.000000
    25  H    2.707825   4.153957   1.617892   1.012853   0.000000
    26  H    1.739465   2.098301   3.788003   3.434686   3.619161
    27  Cu   4.673396   4.704435   2.546699   2.022122   2.528272
    28  Cl   5.607696   6.575376   2.905496   3.189923   3.719807
                   26         27         28
    26  H    0.000000
    27  Cu   5.055212   0.000000
    28  Cl   6.439265   2.287870   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.38D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.406496   -2.061446   -1.039602
      2          6           0       -2.615863   -0.659798   -0.466692
      3          1           0       -1.364073   -2.352173   -0.972444
      4          1           0       -2.710866   -2.069849   -2.081117
      5          1           0       -3.009891   -2.791613   -0.511612
      6          6           0       -2.276725   -0.647136    1.011741
      7          7           0       -1.759709    0.325218   -1.145668
      8          1           0       -3.659206   -0.378845   -0.579311
      9          1           0       -2.225398    1.220990   -1.192915
     10          1           0       -1.604974    0.041831   -2.103328
     11          8           0       -3.134465   -1.191653    1.843580
     12          1           0       -3.947237   -1.483621    1.423652
     13          8           0       -1.240562   -0.188486    1.438522
     14          1           0        3.206925    0.442338   -0.688738
     15          8           0        0.811882   -1.100497   -0.779100
     16          1           0        3.481028   -1.172761    1.890721
     17          6           0        2.765590   -0.100815    0.146614
     18          6           0        1.993021   -1.233070   -0.505479
     19          6           0        3.865815   -0.534842    1.101086
     20          8           0        2.592626   -2.342572   -0.831228
     21          1           0        4.310922    0.345592    1.551005
     22          1           0        3.509841   -2.390653   -0.551399
     23          1           0        2.110717    1.736350    0.783376
     24          7           0        1.770311    0.786062    0.762654
     25          1           0        1.614461    0.519708    1.727350
     26          1           0        4.665198   -1.053297    0.579751
     27         29           0       -0.004056    0.718062   -0.204804
     28         17           0       -0.265996    2.987738   -0.324399
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6230906      0.3974282      0.3041085
 Leave Link  202 at Wed Jul 28 20:45:38 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1576.0524452667 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2140
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.69D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.31%
 GePol: Cavity surface area                          =    289.146 Ang**2
 GePol: Cavity volume                                =    302.672 Ang**3
 Leave Link  301 at Wed Jul 28 20:45:38 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.15D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.18D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 20:45:40 2021, MaxMem=  4294967296 cpu:        25.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 20:45:40 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-46066.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999885    0.012909    0.000733    0.007882 Ang=   1.74 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05210855474    
 Leave Link  401 at Wed Jul 28 20:45:43 2021, MaxMem=  4294967296 cpu:        50.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13738800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2125.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.15D-15 for   1624    440.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2125.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.90D-12 for   1904   1901.
 E= -2747.56651798310    
 DIIS: error= 1.25D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.56651798310     IErMin= 1 ErrMin= 1.25D-02
 ErrMax= 1.25D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-01 BMatP= 1.58D-01
 IDIUse=3 WtCom= 8.75D-01 WtEn= 1.25D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.70D-02 MaxDP=1.57D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.45D-02    CP:  1.84D+00
 E= -2745.07341698355     Delta-E=        2.493100999543 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.17D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.56651798310     IErMin= 1 ErrMin= 1.25D-02
 ErrMax= 7.17D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D+01 BMatP= 1.58D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.992D+00 0.795D-02
 Coeff:      0.992D+00 0.795D-02
 Gap=    -0.233 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=1.45D-01 MaxDP=2.11D+01 DE= 2.49D+00 OVMax= 5.24D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.30D-03    CP:  9.82D-01  6.89D-03
 E= -2747.58826577927     Delta-E=       -2.514848795716 Rises=F Damp=F
 DIIS: error= 1.39D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58826577927     IErMin= 3 ErrMin= 1.39D-03
 ErrMax= 1.39D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.50D-03 BMatP= 1.58D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.309D-01 0.139D-01 0.102D+01
 Coeff:     -0.309D-01 0.139D-01 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.19D-03 MaxDP=1.41D-01 DE=-2.51D+00 OVMax= 7.11D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.82D-04    CP:  9.80D-01  1.83D-02  1.06D+00
 E= -2747.58948651370     Delta-E=       -0.001220734428 Rises=F Damp=F
 DIIS: error= 2.47D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58948651370     IErMin= 4 ErrMin= 2.47D-04
 ErrMax= 2.47D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.01D-04 BMatP= 6.50D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-01 0.239D-02 0.167D+00 0.843D+00
 Coeff:     -0.129D-01 0.239D-02 0.167D+00 0.843D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.04D-04 MaxDP=6.90D-02 DE=-1.22D-03 OVMax= 3.76D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.05D-04    CP:  9.75D-01  2.00D-02  1.09D+00  1.09D+00
 E= -2747.58955109092     Delta-E=       -0.000064577223 Rises=F Damp=F
 DIIS: error= 2.12D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58955109092     IErMin= 5 ErrMin= 2.12D-04
 ErrMax= 2.12D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.54D-04 BMatP= 4.01D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-02-0.478D-03-0.201D-01 0.441D+00 0.583D+00
 Coeff:     -0.334D-02-0.478D-03-0.201D-01 0.441D+00 0.583D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.63D-05 MaxDP=6.29D-03 DE=-6.46D-05 OVMax= 2.21D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.20D-05    CP:  9.75D-01  1.99D-02  1.09D+00  1.14D+00  8.56D-01
 E= -2747.58960064363     Delta-E=       -0.000049552714 Rises=F Damp=F
 DIIS: error= 6.90D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58960064363     IErMin= 6 ErrMin= 6.90D-05
 ErrMax= 6.90D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-05 BMatP= 2.54D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-02-0.438D-03-0.498D-02 0.676D-01 0.183D+00 0.756D+00
 Coeff:     -0.104D-02-0.438D-03-0.498D-02 0.676D-01 0.183D+00 0.756D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.57D-05 MaxDP=1.53D-02 DE=-4.96D-05 OVMax= 7.56D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.07D-05    CP:  9.76D-01  1.92D-02  1.09D+00  1.10D+00  7.83D-01
                    CP:  1.06D+00
 E= -2747.58960625914     Delta-E=       -0.000005615501 Rises=F Damp=F
 DIIS: error= 5.57D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58960625914     IErMin= 7 ErrMin= 5.57D-05
 ErrMax= 5.57D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.57D-06 BMatP= 1.59D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-03-0.947D-04 0.634D-02-0.558D-01-0.517D-01 0.226D+00
 Coeff-Com:  0.875D+00
 Coeff:     -0.118D-03-0.947D-04 0.634D-02-0.558D-01-0.517D-01 0.226D+00
 Coeff:      0.875D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.97D-05 MaxDP=4.99D-03 DE=-5.62D-06 OVMax= 8.99D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.73D-05    CP:  9.76D-01  1.88D-02  1.09D+00  1.08D+00  7.78D-01
                    CP:  1.11D+00  1.33D+00
 E= -2747.58960928221     Delta-E=       -0.000003023076 Rises=F Damp=F
 DIIS: error= 4.90D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58960928221     IErMin= 8 ErrMin= 4.90D-05
 ErrMax= 4.90D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-06 BMatP= 3.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-03 0.337D-04 0.100D-02-0.191D-01-0.367D-01-0.674D-01
 Coeff-Com:  0.221D+00 0.901D+00
 Coeff:      0.141D-03 0.337D-04 0.100D-02-0.191D-01-0.367D-01-0.674D-01
 Coeff:      0.221D+00 0.901D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.55D-05 MaxDP=4.02D-03 DE=-3.02D-06 OVMax= 8.48D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.71D-06    CP:  9.76D-01  1.88D-02  1.09D+00  1.08D+00  7.96D-01
                    CP:  1.13D+00  1.37D+00  1.46D+00
 E= -2747.58961131874     Delta-E=       -0.000002036524 Rises=F Damp=F
 DIIS: error= 4.35D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58961131874     IErMin= 9 ErrMin= 4.35D-05
 ErrMax= 4.35D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.17D-07 BMatP= 1.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.900D-04 0.443D-04-0.232D-02 0.205D-01 0.173D-01-0.103D+00
 Coeff-Com: -0.373D+00 0.401D-01 0.140D+01
 Coeff:      0.900D-04 0.443D-04-0.232D-02 0.205D-01 0.173D-01-0.103D+00
 Coeff:     -0.373D+00 0.401D-01 0.140D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.41D-05 MaxDP=2.71D-03 DE=-2.04D-06 OVMax= 1.39D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.16D-06    CP:  9.75D-01  1.88D-02  1.09D+00  1.08D+00  8.11D-01
                    CP:  1.14D+00  1.46D+00  2.19D+00  2.12D+00
 E= -2747.58961395539     Delta-E=       -0.000002636651 Rises=F Damp=F
 DIIS: error= 3.59D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58961395539     IErMin=10 ErrMin= 3.59D-05
 ErrMax= 3.59D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.77D-07 BMatP= 9.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-03-0.175D-04 0.162D-02 0.851D-02 0.223D-01 0.571D-01
 Coeff-Com: -0.231D+00-0.958D+00 0.418D-01 0.206D+01
 Coeff:     -0.115D-03-0.175D-04 0.162D-02 0.851D-02 0.223D-01 0.571D-01
 Coeff:     -0.231D+00-0.958D+00 0.418D-01 0.206D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.74D-05 MaxDP=5.04D-03 DE=-2.64D-06 OVMax= 2.84D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.64D-05    CP:  9.75D-01  1.87D-02  1.10D+00  1.06D+00  8.41D-01
                    CP:  1.11D+00  1.64D+00  3.00D+00  3.00D+00  2.86D+00
 E= -2747.58961730709     Delta-E=       -0.000003351704 Rises=F Damp=F
 DIIS: error= 1.74D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58961730709     IErMin=11 ErrMin= 1.74D-05
 ErrMax= 1.74D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-07 BMatP= 5.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.649D-04-0.271D-04-0.723D-03-0.141D-02 0.722D-02 0.854D-01
 Coeff-Com:  0.130D+00-0.293D+00-0.791D+00 0.628D+00 0.124D+01
 Coeff:     -0.649D-04-0.271D-04-0.723D-03-0.141D-02 0.722D-02 0.854D-01
 Coeff:      0.130D+00-0.293D+00-0.791D+00 0.628D+00 0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.29D-05 MaxDP=3.89D-03 DE=-3.35D-06 OVMax= 1.80D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.44D-06    CP:  9.75D-01  1.88D-02  1.10D+00  1.07D+00  8.69D-01
                    CP:  1.08D+00  1.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00
 E= -2747.58961825287     Delta-E=       -0.000000945776 Rises=F Damp=F
 DIIS: error= 6.95D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58961825287     IErMin=12 ErrMin= 6.95D-06
 ErrMax= 6.95D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.40D-08 BMatP= 2.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-04 0.124D-06-0.170D-02-0.470D-03 0.377D-03 0.254D-01
 Coeff-Com:  0.123D+00 0.154D+00-0.358D+00-0.324D+00 0.459D+00 0.923D+00
 Coeff:      0.126D-04 0.124D-06-0.170D-02-0.470D-03 0.377D-03 0.254D-01
 Coeff:      0.123D+00 0.154D+00-0.358D+00-0.324D+00 0.459D+00 0.923D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.32D-03 DE=-9.46D-07 OVMax= 6.28D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.98D-06    CP:  9.75D-01  1.89D-02  1.10D+00  1.07D+00  8.78D-01
                    CP:  1.05D+00  1.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.44D+00  1.41D+00
 E= -2747.58961837605     Delta-E=       -0.000000123186 Rises=F Damp=F
 DIIS: error= 3.37D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58961837605     IErMin=13 ErrMin= 3.37D-06
 ErrMax= 3.37D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-08 BMatP= 6.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-04 0.375D-05-0.823D-03 0.556D-03 0.247D-03-0.120D-02
 Coeff-Com:  0.194D-01 0.777D-01-0.707D-02-0.162D+00-0.597D-01 0.282D+00
 Coeff-Com:  0.851D+00
 Coeff:      0.234D-04 0.375D-05-0.823D-03 0.556D-03 0.247D-03-0.120D-02
 Coeff:      0.194D-01 0.777D-01-0.707D-02-0.162D+00-0.597D-01 0.282D+00
 Coeff:      0.851D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.71D-06 MaxDP=4.37D-04 DE=-1.23D-07 OVMax= 1.22D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.30D-07    CP:  9.75D-01  1.89D-02  1.10D+00  1.07D+00  8.81D-01
                    CP:  1.05D+00  1.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00  1.53D+00  1.52D+00
 E= -2747.58961839226     Delta-E=       -0.000000016204 Rises=F Damp=F
 DIIS: error= 3.16D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58961839226     IErMin=14 ErrMin= 3.16D-06
 ErrMax= 3.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.30D-09 BMatP= 1.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.465D-05 0.888D-06 0.199D-03-0.502D-04-0.182D-04-0.310D-02
 Coeff-Com: -0.215D-01-0.333D-01 0.599D-01 0.738D-01-0.102D+00-0.167D+00
 Coeff-Com:  0.135D+00 0.106D+01
 Coeff:      0.465D-05 0.888D-06 0.199D-03-0.502D-04-0.182D-04-0.310D-02
 Coeff:     -0.215D-01-0.333D-01 0.599D-01 0.738D-01-0.102D+00-0.167D+00
 Coeff:      0.135D+00 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.38D-06 MaxDP=4.08D-04 DE=-1.62D-08 OVMax= 6.70D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.65D-07    CP:  9.75D-01  1.89D-02  1.10D+00  1.07D+00  8.83D-01
                    CP:  1.05D+00  1.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.50D+00  1.57D+00  1.79D+00  1.54D+00
 E= -2747.58961840183     Delta-E=       -0.000000009569 Rises=F Damp=F
 DIIS: error= 2.88D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58961840183     IErMin=15 ErrMin= 2.88D-06
 ErrMax= 2.88D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.78D-09 BMatP= 5.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.967D-05-0.132D-05 0.559D-03-0.341D-03-0.319D-03-0.152D-02
 Coeff-Com: -0.212D-01-0.530D-01 0.342D-01 0.118D+00-0.207D-01-0.236D+00
 Coeff-Com: -0.384D+00 0.558D+00 0.101D+01
 Coeff:     -0.967D-05-0.132D-05 0.559D-03-0.341D-03-0.319D-03-0.152D-02
 Coeff:     -0.212D-01-0.530D-01 0.342D-01 0.118D+00-0.207D-01-0.236D+00
 Coeff:     -0.384D+00 0.558D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.10D-06 MaxDP=3.17D-04 DE=-9.57D-09 OVMax= 6.75D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.88D-07    CP:  9.75D-01  1.89D-02  1.10D+00  1.07D+00  8.86D-01
                    CP:  1.04D+00  1.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.53D+00  1.61D+00  1.96D+00  2.11D+00  1.70D+00
 E= -2747.58961841091     Delta-E=       -0.000000009088 Rises=F Damp=F
 DIIS: error= 2.41D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58961841091     IErMin=16 ErrMin= 2.41D-06
 ErrMax= 2.41D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.27D-09 BMatP= 3.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.625D-05-0.783D-06-0.907D-04 0.166D-04-0.365D-03 0.520D-03
 Coeff-Com:  0.164D-01 0.421D-01-0.390D-01-0.900D-01 0.779D-01 0.158D+00
 Coeff-Com: -0.505D-01-0.917D+00-0.966D-01 0.190D+01
 Coeff:     -0.625D-05-0.783D-06-0.907D-04 0.166D-04-0.365D-03 0.520D-03
 Coeff:      0.164D-01 0.421D-01-0.390D-01-0.900D-01 0.779D-01 0.158D+00
 Coeff:     -0.505D-01-0.917D+00-0.966D-01 0.190D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.35D-06 MaxDP=3.12D-04 DE=-9.09D-09 OVMax= 1.05D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.76D-07    CP:  9.74D-01  1.89D-02  1.10D+00  1.07D+00  8.87D-01
                    CP:  1.05D+00  1.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.59D+00  1.65D+00  1.92D+00  2.54D+00  2.32D+00
                    CP:  3.00D+00
 E= -2747.58961842158     Delta-E=       -0.000000010669 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58961842158     IErMin=17 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.90D-10 BMatP= 2.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.419D-05-0.826D-07-0.490D-03 0.489D-03 0.426D-03 0.908D-03
 Coeff-Com:  0.190D-01 0.553D-01-0.323D-01-0.122D+00 0.375D-01 0.222D+00
 Coeff-Com:  0.271D+00-0.736D+00-0.794D+00 0.627D+00 0.145D+01
 Coeff:      0.419D-05-0.826D-07-0.490D-03 0.489D-03 0.426D-03 0.908D-03
 Coeff:      0.190D-01 0.553D-01-0.323D-01-0.122D+00 0.375D-01 0.222D+00
 Coeff:      0.271D+00-0.736D+00-0.794D+00 0.627D+00 0.145D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.28D-06 MaxDP=5.37D-04 DE=-1.07D-08 OVMax= 1.10D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.86D-07    CP:  9.74D-01  1.89D-02  1.10D+00  1.07D+00  8.88D-01
                    CP:  1.04D+00  1.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.67D+00  1.69D+00  1.74D+00  2.79D+00  2.80D+00
                    CP:  3.00D+00  2.37D+00
 E= -2747.58961842753     Delta-E=       -0.000000005944 Rises=F Damp=F
 DIIS: error= 5.66D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58961842753     IErMin=18 ErrMin= 5.66D-07
 ErrMax= 5.66D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.19D-10 BMatP= 9.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-05 0.449D-06-0.677D-04 0.560D-04 0.131D-03-0.270D-03
 Coeff-Com: -0.112D-02-0.455D-03 0.662D-02 0.463D-03-0.179D-01-0.319D-02
 Coeff-Com:  0.846D-01 0.154D+00-0.139D+00-0.535D+00 0.305D+00 0.115D+01
 Coeff:      0.311D-05 0.449D-06-0.677D-04 0.560D-04 0.131D-03-0.270D-03
 Coeff:     -0.112D-02-0.455D-03 0.662D-02 0.463D-03-0.179D-01-0.319D-02
 Coeff:      0.846D-01 0.154D+00-0.139D+00-0.535D+00 0.305D+00 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=2.68D-04 DE=-5.94D-09 OVMax= 4.62D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.24D-07    CP:  9.74D-01  1.89D-02  1.10D+00  1.07D+00  8.89D-01
                    CP:  1.04D+00  1.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.72D+00  1.70D+00  1.61D+00  2.76D+00  2.91D+00
                    CP:  3.00D+00  3.00D+00  1.47D+00
 E= -2747.58961842839     Delta-E=       -0.000000000859 Rises=F Damp=F
 DIIS: error= 1.46D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58961842839     IErMin=19 ErrMin= 1.46D-07
 ErrMax= 1.46D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.97D-11 BMatP= 2.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.428D-06 0.309D-07 0.105D-03-0.130D-03-0.132D-03-0.259D-03
 Coeff-Com: -0.400D-02-0.112D-01 0.710D-02 0.248D-01-0.910D-02-0.447D-01
 Coeff-Com: -0.475D-01 0.166D+00 0.158D+00-0.181D+00-0.287D+00 0.947D-01
 Coeff-Com:  0.113D+01
 Coeff:     -0.428D-06 0.309D-07 0.105D-03-0.130D-03-0.132D-03-0.259D-03
 Coeff:     -0.400D-02-0.112D-01 0.710D-02 0.248D-01-0.910D-02-0.447D-01
 Coeff:     -0.475D-01 0.166D+00 0.158D+00-0.181D+00-0.287D+00 0.947D-01
 Coeff:      0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.16D-07 MaxDP=4.24D-05 DE=-8.59D-10 OVMax= 1.12D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  9.74D-01  1.89D-02  1.10D+00  1.07D+00  8.89D-01
                    CP:  1.04D+00  1.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.73D+00  1.71D+00  1.57D+00  2.74D+00  2.88D+00
                    CP:  3.00D+00  3.00D+00  1.59D+00  1.73D+00
 E= -2747.58961842856     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 5.21D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58961842856     IErMin=20 ErrMin= 5.21D-08
 ErrMax= 5.21D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-11 BMatP= 3.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.678D-06-0.599D-07 0.380D-04-0.470D-04-0.649D-04 0.571D-04
 Coeff-Com: -0.585D-03-0.262D-02-0.182D-03 0.616D-02 0.152D-02-0.958D-02
 Coeff-Com: -0.279D-01 0.822D-02 0.617D-01 0.656D-01-0.128D+00-0.200D+00
 Coeff-Com:  0.270D+00 0.955D+00
 Coeff:     -0.678D-06-0.599D-07 0.380D-04-0.470D-04-0.649D-04 0.571D-04
 Coeff:     -0.585D-03-0.262D-02-0.182D-03 0.616D-02 0.152D-02-0.958D-02
 Coeff:     -0.279D-01 0.822D-02 0.617D-01 0.656D-01-0.128D+00-0.200D+00
 Coeff:      0.270D+00 0.955D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=1.19D-05 DE=-1.76D-10 OVMax= 2.61D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58961842852     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 2.75D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58961842856     IErMin=20 ErrMin= 2.75D-08
 ErrMax= 2.75D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.61D-12 BMatP= 1.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-07-0.358D-04 0.538D-04 0.561D-04 0.132D-03 0.137D-02
 Coeff-Com:  0.360D-02-0.286D-02-0.790D-02 0.386D-02 0.149D-01 0.118D-01
 Coeff-Com: -0.638D-01-0.489D-01 0.896D-01 0.838D-01-0.854D-01-0.382D+00
 Coeff-Com:  0.218D+00 0.116D+01
 Coeff:      0.225D-07-0.358D-04 0.538D-04 0.561D-04 0.132D-03 0.137D-02
 Coeff:      0.360D-02-0.286D-02-0.790D-02 0.386D-02 0.149D-01 0.118D-01
 Coeff:     -0.638D-01-0.489D-01 0.896D-01 0.838D-01-0.854D-01-0.382D+00
 Coeff:      0.218D+00 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.82D-08 MaxDP=1.88D-05 DE= 4.00D-11 OVMax= 1.55D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.04D-08    CP:  1.00D+00
 E= -2747.58961842860     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.69D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58961842860     IErMin=20 ErrMin= 1.69D-08
 ErrMax= 1.69D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.35D-13 BMatP= 3.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-04 0.187D-04 0.316D-04 0.443D-04 0.307D-03 0.748D-03
 Coeff-Com: -0.492D-03-0.185D-02 0.491D-03 0.335D-02 0.559D-02-0.108D-01
 Coeff-Com: -0.159D-01 0.217D-02 0.336D-01 0.213D-01-0.106D+00-0.144D+00
 Coeff-Com:  0.181D+00 0.103D+01
 Coeff:     -0.128D-04 0.187D-04 0.316D-04 0.443D-04 0.307D-03 0.748D-03
 Coeff:     -0.492D-03-0.185D-02 0.491D-03 0.335D-02 0.559D-02-0.108D-01
 Coeff:     -0.159D-01 0.217D-02 0.336D-01 0.213D-01-0.106D+00-0.144D+00
 Coeff:      0.181D+00 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.22D-08 MaxDP=7.25D-06 DE=-7.55D-11 OVMax= 5.30D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.41D-08    CP:  1.00D+00  1.25D+00
 E= -2747.58961842859     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 1.50D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58961842860     IErMin=20 ErrMin= 1.50D-08
 ErrMax= 1.50D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-13 BMatP= 6.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-05 0.120D-05 0.288D-07-0.478D-04-0.183D-03 0.131D-03
 Coeff-Com:  0.345D-03-0.285D-03-0.585D-03 0.566D-03 0.522D-02 0.113D-02
 Coeff-Com: -0.121D-01-0.200D-02 0.203D-01 0.311D-01-0.705D-01-0.155D+00
 Coeff-Com:  0.195D+00 0.987D+00
 Coeff:     -0.207D-05 0.120D-05 0.288D-07-0.478D-04-0.183D-03 0.131D-03
 Coeff:      0.345D-03-0.285D-03-0.585D-03 0.566D-03 0.522D-02 0.113D-02
 Coeff:     -0.121D-01-0.200D-02 0.203D-01 0.311D-01-0.705D-01-0.155D+00
 Coeff:      0.195D+00 0.987D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.06D-08 MaxDP=1.44D-06 DE= 8.19D-12 OVMax= 2.68D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.99D-09    CP:  1.00D+00  1.35D+00  1.22D+00
 E= -2747.58961842857     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 1.26D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58961842860     IErMin=20 ErrMin= 1.26D-08
 ErrMax= 1.26D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.59D-14 BMatP= 1.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.318D-05-0.743D-05 0.128D-04 0.990D-04-0.386D-04-0.156D-03
 Coeff-Com:  0.584D-04 0.287D-03-0.679D-04-0.917D-03-0.765D-04 0.291D-02
 Coeff-Com: -0.196D-02-0.569D-02 0.605D-02 0.355D-01-0.825D-02-0.238D+00
 Coeff-Com: -0.556D-01 0.127D+01
 Coeff:     -0.318D-05-0.743D-05 0.128D-04 0.990D-04-0.386D-04-0.156D-03
 Coeff:      0.584D-04 0.287D-03-0.679D-04-0.917D-03-0.765D-04 0.291D-02
 Coeff:     -0.196D-02-0.569D-02 0.605D-02 0.355D-01-0.825D-02-0.238D+00
 Coeff:     -0.556D-01 0.127D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.75D-09 MaxDP=5.95D-07 DE= 1.36D-11 OVMax= 2.66D-07

 Error on total polarization charges =  0.01454
 SCF Done:  E(UBHandHLYP) =  -2747.58961843     A.U. after   24 cycles
            NFock= 24  Conv=0.58D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739184211762D+03 PE=-9.659167450692D+03 EE= 2.596341175234D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Jul 28 20:49:00 2021, MaxMem=  4294967296 cpu:      3113.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.19309244D+03


 **** Warning!!: The largest beta MO coefficient is  0.18872690D+03

 Leave Link  801 at Wed Jul 28 20:49:00 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 20:49:01 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 20:49:01 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 20:52:58 2021, MaxMem=  4294967296 cpu:      3759.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.87D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.96D+00 5.96D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.20D-01 2.00D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.55D-03 7.27D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.81D-05 6.12D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.16D-07 3.75D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.33D-09 4.51D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.31D-11 5.41D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.20D-13 3.92D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-15 3.38D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.06 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 21:09:18 2021, MaxMem=  4294967296 cpu:     15619.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Wed Jul 28 21:09:26 2021, MaxMem=  4294967296 cpu:       130.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 21:09:26 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 21:12:48 2021, MaxMem=  4294967296 cpu:      3232.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.16844350D+00-3.26809522D+00-6.43565097D-01
 Polarizability= 1.70137726D+02 1.22369784D+00 1.60229246D+02
                 6.17325782D+00 2.56049796D+00 1.34803095D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000030543    0.000013966   -0.000001281
      2        6          -0.000052715   -0.000043728    0.000125044
      3        1          -0.000024354   -0.000007298   -0.000012526
      4        1          -0.000024607   -0.000045069   -0.000019583
      5        1          -0.000012006    0.000092860    0.000073074
      6        6          -0.000034986    0.000050616   -0.000011039
      7        7           0.000050831    0.000151125    0.000090500
      8        1           0.000183105    0.000073983    0.000132869
      9        1           0.000005408   -0.000025217    0.000018533
     10        1           0.000060517   -0.000046426    0.000012280
     11        8           0.000088939   -0.000080159   -0.000097249
     12        1          -0.000251356   -0.000080373   -0.000196132
     13        8           0.000000379   -0.000094611    0.000076879
     14        1          -0.000083852   -0.000377103   -0.000343518
     15        8          -0.000715271   -0.000555592    0.000068439
     16        1          -0.000044521    0.000019700   -0.000301482
     17        6          -0.000337619   -0.000147122    0.000710061
     18        6           0.000089594    0.000214229    0.000579499
     19        6          -0.000669998   -0.000374227   -0.000044236
     20        8           0.000263156    0.000099982   -0.000402642
     21        1           0.000116243    0.000012443   -0.000082388
     22        1           0.000447549    0.000712094    0.000273815
     23        1          -0.000180206    0.000105758    0.000093305
     24        7           0.000588590    0.000597890   -0.000688878
     25        1           0.000271724    0.000016068    0.000313288
     26        1          -0.000006699   -0.000247404   -0.000293719
     27       29           0.000306950    0.000030034   -0.000068460
     28       17          -0.000065337   -0.000066422   -0.000004455
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000715271 RMS     0.000262690
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 21:12:48 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001060300 RMS     0.000290051
 Search for a local minimum.
 Step number   8 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29005D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  1  0 -1  0
     Eigenvalues ---    0.00085   0.00182   0.00245   0.00293   0.00311
     Eigenvalues ---    0.00350   0.00543   0.01174   0.01283   0.01387
     Eigenvalues ---    0.01646   0.02903   0.03029   0.03151   0.03630
     Eigenvalues ---    0.03693   0.03952   0.04097   0.04292   0.04537
     Eigenvalues ---    0.04758   0.04785   0.04799   0.04921   0.05023
     Eigenvalues ---    0.05105   0.05542   0.05794   0.05866   0.06051
     Eigenvalues ---    0.07152   0.07291   0.08117   0.08990   0.09195
     Eigenvalues ---    0.09849   0.12275   0.12593   0.13264   0.13418
     Eigenvalues ---    0.13715   0.15046   0.16128   0.16179   0.16994
     Eigenvalues ---    0.17650   0.17987   0.18154   0.20658   0.21260
     Eigenvalues ---    0.24489   0.24761   0.26219   0.30165   0.30339
     Eigenvalues ---    0.31834   0.33518   0.33967   0.35879   0.36000
     Eigenvalues ---    0.36107   0.36237   0.36262   0.36380   0.36860
     Eigenvalues ---    0.36894   0.37115   0.46780   0.47475   0.47560
     Eigenvalues ---    0.48110   0.49812   0.51013   0.55691   0.55862
     Eigenvalues ---    0.74576   0.82744   0.90767
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7
 RFO step:  Lambda=-4.62498207D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=T DC= -2.10D-04 SmlDif=  1.00D-05
 RMS Error=  0.1796408270D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=T RFO-DIIS coefs:    0.08487    0.91513
 Iteration  1 RMS(Cart)=  0.12076786 RMS(Int)=  0.00409354
 Iteration  2 RMS(Cart)=  0.00842111 RMS(Int)=  0.00010385
 Iteration  3 RMS(Cart)=  0.00001899 RMS(Int)=  0.00010325
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010325
 ITry= 1 IFail=0 DXMaxC= 5.40D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88867  -0.00006   0.00023  -0.00013   0.00010   2.88877
    R2        2.04900   0.00002  -0.00009   0.00039   0.00030   2.04931
    R3        2.05056  -0.00004   0.00004  -0.00013  -0.00010   2.05046
    R4        2.04929  -0.00009   0.00004  -0.00010  -0.00006   2.04922
    R5        2.86650   0.00033   0.00107  -0.00010   0.00097   2.86747
    R6        2.78006   0.00006   0.00084   0.00025   0.00109   2.78115
    R7        2.05293   0.00021   0.00028  -0.00003   0.00025   2.05317
    R8        2.48136   0.00015   0.00007  -0.00063  -0.00056   2.48080
    R9        2.28816  -0.00006  -0.00015   0.00042   0.00027   2.28843
   R10        1.90994  -0.00002  -0.00006   0.00000  -0.00006   1.90987
   R11        1.90981   0.00001  -0.00008  -0.00001  -0.00008   1.90972
   R12        3.83660   0.00005   0.00386  -0.00256   0.00130   3.83789
   R13        1.81471  -0.00029  -0.00058  -0.00005  -0.00063   1.81408
   R14        2.05937  -0.00041  -0.00221  -0.00047  -0.00268   2.05669
   R15        2.30479  -0.00058  -0.00098  -0.00028  -0.00132   2.30348
   R16        3.91986   0.00027  -0.01846   0.00679  -0.01177   3.90809
   R17        2.05149   0.00017   0.00030   0.00009   0.00039   2.05188
   R18        2.86846  -0.00015  -0.00162   0.00108  -0.00050   2.86796
   R19        2.87207   0.00103   0.00581   0.00129   0.00710   2.87917
   R20        2.77516   0.00089   0.00280   0.00100   0.00391   2.77907
   R21        2.46146  -0.00105   0.00045   0.00021   0.00066   2.46212
   R22        2.04903   0.00000  -0.00023   0.00012  -0.00011   2.04892
   R23        2.05242  -0.00001  -0.00092  -0.00045  -0.00136   2.05106
   R24        1.81443  -0.00055  -0.00069  -0.00023  -0.00091   1.81352
   R25        1.90792   0.00015  -0.00025   0.00018  -0.00006   1.90786
   R26        1.91401  -0.00027  -0.00088   0.00014  -0.00074   1.91327
   R27        3.82126   0.00016   0.00652  -0.00350   0.00303   3.82429
   R28        4.32345  -0.00008  -0.00580   0.00171  -0.00410   4.31935
    A1        1.93298  -0.00001   0.00060  -0.00012   0.00048   1.93346
    A2        1.90542   0.00008  -0.00009   0.00060   0.00052   1.90594
    A3        1.93767  -0.00006   0.00029  -0.00050  -0.00021   1.93746
    A4        1.90397  -0.00001  -0.00050  -0.00013  -0.00063   1.90334
    A5        1.90100   0.00003   0.00029  -0.00012   0.00016   1.90117
    A6        1.88182  -0.00002  -0.00063   0.00028  -0.00035   1.88147
    A7        1.92018  -0.00003   0.00059  -0.00282  -0.00223   1.91795
    A8        1.94041   0.00018   0.00006  -0.00041  -0.00036   1.94005
    A9        1.90691  -0.00011  -0.00077   0.00084   0.00007   1.90698
   A10        1.89033  -0.00036  -0.00046   0.00035  -0.00011   1.89022
   A11        1.88978   0.00025   0.00030   0.00147   0.00177   1.89155
   A12        1.91550   0.00007   0.00031   0.00062   0.00093   1.91643
   A13        2.05775   0.00074   0.00187   0.00115   0.00302   2.06077
   A14        2.13888  -0.00041  -0.00025  -0.00111  -0.00136   2.13752
   A15        2.08608  -0.00032  -0.00163  -0.00011  -0.00173   2.08435
   A16        1.92501   0.00031  -0.00062   0.00052  -0.00009   1.92492
   A17        1.91633   0.00020  -0.00060  -0.00002  -0.00062   1.91571
   A18        2.00306  -0.00106  -0.00134  -0.00290  -0.00424   1.99882
   A19        1.84915  -0.00013   0.00013   0.00025   0.00038   1.84952
   A20        1.82205   0.00024   0.00179   0.00202   0.00381   1.82585
   A21        1.94013   0.00051   0.00084   0.00046   0.00130   1.94143
   A22        1.98442   0.00023   0.00144   0.00003   0.00147   1.98589
   A23        1.99777  -0.00011   0.00773  -0.00197   0.00552   2.00329
   A24        1.82203  -0.00004   0.00770   0.00235   0.01000   1.83202
   A25        1.90769  -0.00005  -0.00195   0.00210   0.00021   1.90790
   A26        1.87028   0.00010   0.00682   0.00079   0.00762   1.87790
   A27        2.01000   0.00015  -0.01441  -0.00120  -0.01561   1.99439
   A28        1.86058  -0.00029   0.00999   0.00002   0.01009   1.87067
   A29        1.98192   0.00012  -0.00578  -0.00348  -0.00940   1.97252
   A30        2.10388   0.00057   0.01131   0.00117   0.01246   2.11635
   A31        2.07405  -0.00011  -0.00320  -0.00054  -0.00374   2.07032
   A32        2.10426  -0.00046  -0.00782  -0.00053  -0.00834   2.09591
   A33        1.94767   0.00013  -0.00344   0.00064  -0.00281   1.94487
   A34        1.89739  -0.00013   0.00279  -0.00112   0.00167   1.89906
   A35        1.90659  -0.00026  -0.00747  -0.00001  -0.00747   1.89912
   A36        1.90273  -0.00017  -0.00186  -0.00097  -0.00283   1.89989
   A37        1.94731   0.00042   0.00550   0.00157   0.00707   1.95438
   A38        1.85943  -0.00001   0.00486  -0.00022   0.00465   1.86408
   A39        1.99272  -0.00100  -0.00225   0.00130  -0.00095   1.99177
   A40        1.92679  -0.00006   0.00091  -0.00031   0.00048   1.92727
   A41        1.92305   0.00012   0.00161  -0.00106   0.00052   1.92357
   A42        1.95377  -0.00005   0.01872   0.00125   0.02015   1.97392
   A43        1.85443   0.00007  -0.00087   0.00125   0.00044   1.85487
   A44        1.91487   0.00026   0.00256   0.00305   0.00559   1.92045
   A45        1.88791  -0.00033  -0.02470  -0.00425  -0.02904   1.85887
   A46        1.61302   0.00017  -0.00299   0.00290  -0.00022   1.61280
   A47        1.63958   0.00021   0.00456   0.00261   0.00731   1.64689
   A48        1.38654   0.00002   0.00636  -0.00087   0.00587   1.39240
   A49        2.69126  -0.00008  -0.00503  -0.03148  -0.03655   2.65471
   A50        1.66304   0.00001   0.00420   0.00332   0.00847   1.67151
   A51        2.99956   0.00019   0.00336   0.00204   0.00565   3.00520
   A52        3.21849   0.00091   0.02732   0.01774   0.04499   3.26348
    D1       -1.10533   0.00022   0.00616  -0.00051   0.00566  -1.09967
    D2        0.98871  -0.00014   0.00601  -0.00219   0.00382   0.99253
    D3        3.10545   0.00000   0.00591  -0.00112   0.00479   3.11024
    D4        3.08114   0.00019   0.00647  -0.00066   0.00580   3.08694
    D5       -1.10801  -0.00017   0.00631  -0.00234   0.00397  -1.10404
    D6        1.00873  -0.00003   0.00622  -0.00127   0.00494   1.01367
    D7        1.00887   0.00021   0.00713  -0.00108   0.00604   1.01492
    D8        3.10291  -0.00015   0.00697  -0.00276   0.00420   3.10712
    D9       -1.06353  -0.00001   0.00688  -0.00170   0.00518  -1.05835
   D10       -1.31073   0.00012   0.00344  -0.00874  -0.00531  -1.31603
   D11        1.79754  -0.00001   0.00323  -0.01111  -0.00788   1.78966
   D12        2.84832   0.00015   0.00330  -0.00673  -0.00342   2.84489
   D13       -0.32661   0.00002   0.00310  -0.00910  -0.00600  -0.33260
   D14        0.77217   0.00012   0.00303  -0.00849  -0.00546   0.76671
   D15       -2.40276   0.00000   0.00282  -0.01086  -0.00804  -2.41079
   D16        2.56453   0.00009   0.00360  -0.00072   0.00287   2.56741
   D17        0.53314  -0.00005   0.00416  -0.00133   0.00284   0.53598
   D18       -1.66700  -0.00008   0.00457   0.00033   0.00490  -1.66210
   D19       -1.60699  -0.00007   0.00406  -0.00424  -0.00019  -1.60718
   D20        2.64480  -0.00021   0.00462  -0.00485  -0.00022   2.64458
   D21        0.44466  -0.00024   0.00503  -0.00319   0.00184   0.44650
   D22        0.45283   0.00006   0.00432  -0.00192   0.00240   0.45523
   D23       -1.57857  -0.00008   0.00489  -0.00252   0.00236  -1.57620
   D24        2.50448  -0.00011   0.00529  -0.00086   0.00443   2.50891
   D25       -0.08880   0.00005  -0.00257   0.00062  -0.00195  -0.09075
   D26        3.08508   0.00017  -0.00240   0.00294   0.00054   3.08562
   D27        1.29392  -0.00010  -0.00341   0.02998   0.02659   1.32051
   D28       -2.28438  -0.00008  -0.00823  -0.00114  -0.00939  -2.29378
   D29       -2.88004  -0.00016  -0.00371   0.03035   0.02666  -2.85338
   D30       -0.17516  -0.00014  -0.00854  -0.00076  -0.00932  -0.18448
   D31       -0.89385   0.00005  -0.00222   0.03194   0.02974  -0.86411
   D32        1.81103   0.00007  -0.00705   0.00082  -0.00625   1.80479
   D33       -0.04450   0.00019   0.04856   0.01542   0.06394   0.01944
   D34       -3.13848   0.00002   0.04089   0.01286   0.05377  -3.08471
   D35        3.02191   0.00082   0.05197   0.00644   0.05842   3.08033
   D36       -0.19658  -0.00009   0.02465  -0.01131   0.01343  -0.18315
   D37        1.20316   0.00001   0.05044   0.01189   0.06194   1.26510
   D38       -1.61842  -0.00032  -0.13476  -0.01309  -0.14779  -1.76621
   D39        1.47473  -0.00014  -0.12684  -0.01049  -0.13733   1.33740
   D40        2.57310  -0.00031  -0.12946  -0.01664  -0.14602   2.42708
   D41       -0.61694  -0.00013  -0.12154  -0.01404  -0.13557  -0.75250
   D42        0.35775  -0.00034  -0.11945  -0.01118  -0.13050   0.22725
   D43       -2.83228  -0.00016  -0.11153  -0.00858  -0.12005  -2.95233
   D44       -3.03243  -0.00009  -0.01645  -0.00489  -0.02132  -3.05375
   D45        1.15476   0.00010  -0.01655  -0.00325  -0.01979   1.13498
   D46       -0.89407  -0.00003  -0.02465  -0.00331  -0.02794  -0.92201
   D47       -0.98862  -0.00008  -0.01709  -0.00117  -0.01833  -1.00695
   D48       -3.08461   0.00010  -0.01719   0.00046  -0.01680  -3.10141
   D49        1.14974  -0.00003  -0.02528   0.00040  -0.02495   1.12479
   D50        1.16362  -0.00027  -0.01998  -0.00510  -0.02503   1.13859
   D51       -0.93238  -0.00008  -0.02008  -0.00346  -0.02349  -0.95587
   D52       -2.98122  -0.00021  -0.02818  -0.00352  -0.03165  -3.01286
   D53       -0.68642  -0.00002   0.12901  -0.00142   0.12761  -0.55882
   D54       -2.72935  -0.00014   0.12855  -0.00213   0.12646  -2.60288
   D55        1.45220   0.00023   0.14638   0.00315   0.14963   1.60182
   D56       -2.62931   0.00011   0.11254  -0.00444   0.10811  -2.52120
   D57        1.61095  -0.00001   0.11208  -0.00515   0.10697   1.71792
   D58       -0.49069   0.00036   0.12991   0.00013   0.13013  -0.36056
   D59        1.42190   0.00007   0.12767  -0.00040   0.12727   1.54918
   D60       -0.62102  -0.00006   0.12721  -0.00110   0.12613  -0.49489
   D61       -2.72266   0.00032   0.14504   0.00418   0.14929  -2.57337
   D62       -3.09827  -0.00025  -0.03180  -0.00859  -0.04044  -3.13871
   D63        0.09094  -0.00045  -0.03992  -0.01120  -0.05107   0.03987
   D64        0.38902  -0.00017  -0.08931   0.00514  -0.08419   0.30483
   D65       -2.30725  -0.00009  -0.08217   0.03827  -0.04392  -2.35117
   D66        2.53442  -0.00010  -0.07305   0.00777  -0.06520   2.46921
   D67       -0.16185  -0.00002  -0.06591   0.04091  -0.02493  -0.18679
   D68       -1.73296  -0.00006  -0.08620   0.00854  -0.07767  -1.81063
   D69        1.85396   0.00002  -0.07906   0.04167  -0.03740   1.81656
         Item               Value     Threshold  Converged?
 Maximum Force            0.001060     0.000450     NO 
 RMS     Force            0.000290     0.000300     YES
 Maximum Displacement     0.539972     0.001800     NO 
 RMS     Displacement     0.121705     0.001200     NO 
 Predicted change in Energy=-1.702363D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 21:12:48 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.316787   -2.131676    1.078068
      2          6           0        2.585135   -0.754144    0.472069
      3          1           0        1.262439   -2.378697    1.020156
      4          1           0        2.623451   -2.129575    2.118888
      5          1           0        2.886561   -2.899288    0.566151
      6          6           0        2.233662   -0.762149   -1.004041
      7          7           0        1.778076    0.283583    1.133684
      8          1           0        3.641063   -0.518355    0.571495
      9          1           0        2.282605    1.159031    1.155589
     10          1           0        1.619798    0.029659    2.098954
     11          8           0        3.059062   -1.358731   -1.832417
     12          1           0        3.865077   -1.673093   -1.416414
     13          8           0        1.211155   -0.274095   -1.431549
     14          1           0       -3.325797    0.501126    0.439374
     15          8           0       -0.866671   -1.015334    0.864502
     16          1           0       -3.154467   -1.307632   -2.019009
     17          6           0       -2.747662   -0.081623   -0.275243
     18          6           0       -2.040534   -1.134391    0.558388
     19          6           0       -3.682114   -0.647454   -1.337298
     20          8           0       -2.698097   -2.169900    0.997559
     21          1           0       -4.106425    0.173668   -1.904132
     22          1           0       -3.615030   -2.200474    0.716007
     23          1           0       -2.043890    1.752021   -0.875852
     24          7           0       -1.710761    0.799960   -0.832348
     25          1           0       -1.496994    0.530341   -1.784547
     26          1           0       -4.514244   -1.189334   -0.899166
     27         29           0        0.032494    0.721587    0.192538
     28         17           0        0.361453    2.982496    0.259677
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528672   0.000000
     3  H    1.084446   2.165432   0.000000
     4  H    1.085059   2.145994   1.766813   0.000000
     5  H    1.084403   2.168260   1.764910   1.752904   0.000000
     6  C    2.493530   1.517398   2.766564   3.431395   2.731143
     7  N    2.475233   1.471719   2.714131   2.740186   3.417821
     8  H    2.147819   1.086493   3.052872   2.454789   2.497627
     9  H    3.291797   2.054011   3.684372   3.443697   4.145135
    10  H    2.489853   2.047676   2.663023   2.381178   3.540184
    11  O    3.101505   2.429153   3.522124   4.049292   2.855906
    12  H    2.971522   2.459489   3.634347   3.774702   2.528164
    13  O    3.312281   2.396253   3.231538   4.247704   3.699923
    14  H    6.259259   6.042837   5.448173   6.718252   7.083239
    15  O    3.380271   3.483847   2.533002   3.872463   4.210113
    16  H    6.340784   6.281309   5.467427   7.154168   6.760950
    17  C    5.628748   5.426738   4.799533   6.226944   6.355442
    18  C    4.500099   4.642074   3.559657   5.017799   5.233659
    19  C    6.635037   6.524078   5.744858   7.341802   7.200095
    20  O    5.015675   5.494819   3.966099   5.438554   5.648586
    21  H    7.447535   7.161295   6.625008   8.171955   8.027902
    22  H    5.943254   6.371296   4.890191   6.394665   6.540755
    23  H    6.157630   5.433749   5.620452   6.768997   6.929891
    24  N    5.335290   4.750944   4.730280   6.006444   6.064290
    25  H    5.461302   4.837974   4.893192   6.268175   6.041828
    26  H    7.173593   7.243677   6.202293   7.806369   7.735827
    27  Cu   3.760753   2.961739   3.436492   4.307320   4.625583
    28  Cl   5.536050   4.353430   5.489308   5.891229   6.408236
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.423011   0.000000
     8  H    2.126624   2.104729   0.000000
     9  H    2.890905   1.010662   2.236112   0.000000
    10  H    3.260731   1.010582   2.592096   1.613917   0.000000
    11  O    1.312783   3.624344   2.612231   3.983740   4.410757
    12  H    1.913474   3.832382   2.309845   4.140089   4.505380
    13  O    1.210984   2.685670   3.158529   3.145653   3.567030
    14  H    5.881063   5.155474   7.042297   5.692097   5.237881
    15  O    3.628722   2.958772   4.544504   3.838038   2.966212
    16  H    5.509959   6.066417   7.315252   6.761971   6.445120
    17  C    5.080143   4.754025   6.459374   5.374950   4.972314
    18  C    4.566016   4.113806   5.714913   4.930108   4.138404
    19  C    5.926266   6.065168   7.568956   6.712358   6.354257
    20  O    5.505489   5.106293   6.564608   5.992840   4.969441
    21  H    6.471679   6.623274   8.162794   7.152100   6.988209
    22  H    6.263749   5.952360   7.449919   6.801588   5.855720
    23  H    4.963359   4.560917   6.290319   4.816321   5.023804
    24  N    4.245956   4.037810   5.687773   4.475243   4.503167
    25  H    4.024614   4.393523   5.748942   4.829598   5.004663
    26  H    6.762228   6.774604   8.313970   7.478903   6.935499
    27  Cu   2.911772   2.030926   3.834428   2.486328   2.575407
    28  Cl   4.373160   3.170937   4.807186   2.796160   3.699408
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959970   0.000000
    13  O    2.179883   3.000121   0.000000
    14  H    7.027555   7.738207   4.968426   0.000000
    15  O    4.775215   5.293833   3.184124   2.920220   0.000000
    16  H    6.216540   7.054834   4.524595   3.056896   3.692436
    17  C    6.146042   6.896620   4.128719   1.088354   2.389343
    18  C    5.636680   6.250303   3.908125   2.083502   1.218948
    19  C    6.796654   7.616974   4.908397   2.145405   3.593046
    20  O    6.466191   7.010658   4.977639   2.799992   2.169065
    21  H    7.327864   8.197149   5.357284   2.491713   4.424372
    22  H    7.193504   7.795983   5.622722   2.731085   2.996679
    23  H    6.052430   6.851241   3.874179   2.222126   3.474612
    24  N    5.330225   6.127569   3.170210   2.077238   2.624325
    25  H    4.932396   5.808825   2.847068   2.879444   3.131114
    26  H    7.632471   8.409197   5.822481   2.462063   4.055316
    27  Cu   4.193838   4.797074   2.240152   3.374559   2.068073
    28  Cl   5.522699   6.062935   3.766646   4.448067   4.225725
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.170094   0.000000
    18  C    2.813154   1.517660   0.000000
    19  C    1.085807   1.523590   2.554509   0.000000
    20  O    3.170404   2.446095   1.302896   2.955958   0.000000
    21  H    1.764560   2.136514   3.470292   1.084243   3.986918
    22  H    2.913692   2.494882   1.907987   2.575351   0.959674
    23  H    3.449879   2.053844   3.223109   2.941801   4.395352
    24  N    2.816806   1.470618   2.405122   2.497241   3.625390
    25  H    2.486028   2.053452   2.925083   2.522297   4.058825
    26  H    1.765513   2.176492   2.871711   1.085373   2.803117
    27  Cu   4.377829   2.931421   2.806411   4.244171   4.057693
    28  Cl   5.996608   4.397904   4.775723   5.663683   6.037590
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.569755   0.000000
    23  H    2.793315   4.541444   0.000000
    24  N    2.698179   3.876370   1.009597   0.000000
    25  H    2.636408   4.265700   1.617814   1.012459   0.000000
    26  H    1.741852   2.107077   3.841193   3.438208   3.583989
    27  Cu   4.671926   4.702860   2.552376   2.023727   2.506945
    28  Cl   5.703816   6.548575   2.930729   3.201571   3.694014
                   26         27         28
    26  H    0.000000
    27  Cu   5.051362   0.000000
    28  Cl   6.520698   2.285702   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.99D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.345660   -2.098308   -1.045152
      2          6           0       -2.591132   -0.711822   -0.449974
      3          1           0       -1.293514   -2.356657   -0.997515
      4          1           0       -2.664990   -2.103169   -2.082146
      5          1           0       -2.917689   -2.854251   -0.518595
      6          6           0       -2.221741   -0.709008    1.021774
      7          7           0       -1.780658    0.310019   -1.131831
      8          1           0       -3.645492   -0.465102   -0.538987
      9          1           0       -2.275582    1.190858   -1.156515
     10          1           0       -1.637053    0.044656   -2.096318
     11          8           0       -3.043574   -1.287874    1.866110
     12          1           0       -3.858088   -1.597245    1.463122
     13          8           0       -1.188680   -0.228300    1.431877
     14          1           0        3.333443    0.476716   -0.501673
     15          8           0        0.852474   -1.015993   -0.881536
     16          1           0        3.171954   -1.305253    1.976858
     17          6           0        2.757603   -0.092258    0.225783
     18          6           0        2.028587   -1.145257   -0.588477
     19          6           0        3.698583   -0.657957    1.282130
     20          8           0        2.669091   -2.192493   -1.025040
     21          1           0        4.138964    0.163950    1.835407
     22          1           0        3.589000   -2.230623   -0.754325
     23          1           0        2.081808    1.755164    0.816214
     24          7           0        1.737532    0.806547    0.786426
     25          1           0        1.532423    0.548924    1.743836
     26          1           0        4.519171   -1.213588    0.839474
     27         29           0       -0.018898    0.737645   -0.216409
     28         17           0       -0.323315    3.001347   -0.302526
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6103259      0.4012354      0.3098917
 Leave Link  202 at Wed Jul 28 21:12:48 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1577.4614556021 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2137
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.96D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     127
 GePol: Fraction of low-weight points (<1% of avg)   =       5.94%
 GePol: Cavity surface area                          =    288.746 Ang**2
 GePol: Cavity volume                                =    302.839 Ang**3
 Leave Link  301 at Wed Jul 28 21:12:48 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.05D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.59D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 21:12:49 2021, MaxMem=  4294967296 cpu:         6.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 21:12:49 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-46066.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999888   -0.012454    0.001674   -0.008173 Ang=  -1.72 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05121398505    
 Leave Link  401 at Wed Jul 28 21:12:53 2021, MaxMem=  4294967296 cpu:        56.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13700307.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for    337.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.45D-15 for   1523    766.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for    659.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.25D-13 for    929    893.
 E= -2747.56436638748    
 DIIS: error= 1.40D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.56436638748     IErMin= 1 ErrMin= 1.40D-02
 ErrMax= 1.40D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-01 BMatP= 1.71D-01
 IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.55D-02 MaxDP=1.49D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.99D-02    CP:  1.90D+00
 E= -2744.99564637993     Delta-E=        2.568720007554 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.19D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.56436638748     IErMin= 1 ErrMin= 1.40D-02
 ErrMax= 7.19D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D+01 BMatP= 1.71D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.992D+00 0.807D-02
 Coeff:      0.992D+00 0.807D-02
 Gap=    -0.347 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=1.44D-01 MaxDP=2.04D+01 DE= 2.57D+00 OVMax= 5.29D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.30D-03    CP:  1.00D+00 -1.43D-02
 E= -2747.58828872167     Delta-E=       -2.592642341740 Rises=F Damp=F
 DIIS: error= 1.47D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58828872167     IErMin= 3 ErrMin= 1.47D-03
 ErrMax= 1.47D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.72D-03 BMatP= 1.71D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-01 0.152D-01 0.101D+01
 Coeff:     -0.292D-01 0.152D-01 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.47D-03 MaxDP=1.93D-01 DE=-2.59D+00 OVMax= 8.76D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.72D-04    CP:  1.00D+00  2.52D-03  9.75D-01
 E= -2747.58969150659     Delta-E=       -0.001402784926 Rises=F Damp=F
 DIIS: error= 2.94D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58969150659     IErMin= 4 ErrMin= 2.94D-04
 ErrMax= 2.94D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.88D-04 BMatP= 7.72D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-01 0.332D-02 0.199D+00 0.812D+00
 Coeff:     -0.137D-01 0.332D-02 0.199D+00 0.812D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.41D-04 MaxDP=1.02D-01 DE=-1.40D-03 OVMax= 4.47D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.65D-04    CP:  9.99D-01  4.06D-03  9.40D-01  1.19D+00
 E= -2747.58978516425     Delta-E=       -0.000093657654 Rises=F Damp=F
 DIIS: error= 2.49D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58978516425     IErMin= 5 ErrMin= 2.49D-04
 ErrMax= 2.49D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.53D-04 BMatP= 5.88D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.328D-02-0.411D-03-0.244D-01 0.436D+00 0.592D+00
 Coeff:     -0.328D-02-0.411D-03-0.244D-01 0.436D+00 0.592D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.13D-04 MaxDP=9.79D-03 DE=-9.37D-05 OVMax= 2.14D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.75D-05    CP:  9.99D-01  4.44D-03  9.48D-01  1.21D+00  9.03D-01
 E= -2747.58985420297     Delta-E=       -0.000069038721 Rises=F Damp=F
 DIIS: error= 5.87D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58985420297     IErMin= 6 ErrMin= 5.87D-05
 ErrMax= 5.87D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-05 BMatP= 3.53D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-02-0.470D-03-0.380D-02 0.667D-01 0.161D+00 0.778D+00
 Coeff:     -0.115D-02-0.470D-03-0.380D-02 0.667D-01 0.161D+00 0.778D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.64D-05 MaxDP=1.44D-02 DE=-6.90D-05 OVMax= 8.08D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.60D-05    CP:  1.00D+00  3.82D-03  9.54D-01  1.18D+00  8.38D-01
                    CP:  9.85D-01
 E= -2747.58985965230     Delta-E=       -0.000005449336 Rises=F Damp=F
 DIIS: error= 3.69D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58985965230     IErMin= 7 ErrMin= 3.69D-05
 ErrMax= 3.69D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.32D-06 BMatP= 1.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-03-0.144D-03 0.954D-02-0.602D-01-0.620D-01 0.262D+00
 Coeff-Com:  0.851D+00
 Coeff:     -0.224D-03-0.144D-03 0.954D-02-0.602D-01-0.620D-01 0.262D+00
 Coeff:      0.851D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.35D-05 MaxDP=5.59D-03 DE=-5.45D-06 OVMax= 6.74D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.56D-05    CP:  1.00D+00  3.38D-03  9.57D-01  1.16D+00  8.24D-01
                    CP:  1.07D+00  1.26D+00
 E= -2747.58986181118     Delta-E=       -0.000002158878 Rises=F Damp=F
 DIIS: error= 2.91D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58986181118     IErMin= 8 ErrMin= 2.91D-05
 ErrMax= 2.91D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.71D-07 BMatP= 4.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.827D-04 0.560D-05 0.204D-02-0.226D-01-0.350D-01-0.466D-01
 Coeff-Com:  0.262D+00 0.840D+00
 Coeff:      0.827D-04 0.560D-05 0.204D-02-0.226D-01-0.350D-01-0.466D-01
 Coeff:      0.262D+00 0.840D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.56D-05 MaxDP=2.88D-03 DE=-2.16D-06 OVMax= 4.68D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.46D-06    CP:  1.00D+00  3.37D-03  9.57D-01  1.16D+00  8.36D-01
                    CP:  1.09D+00  1.33D+00  1.42D+00
 E= -2747.58986275295     Delta-E=       -0.000000941766 Rises=F Damp=F
 DIIS: error= 2.63D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58986275295     IErMin= 9 ErrMin= 2.63D-05
 ErrMax= 2.63D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.27D-07 BMatP= 8.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.583D-04 0.244D-04-0.101D-02 0.705D-02 0.503D-02-0.618D-01
 Coeff-Com: -0.132D+00 0.152D+00 0.103D+01
 Coeff:      0.583D-04 0.244D-04-0.101D-02 0.705D-02 0.503D-02-0.618D-01
 Coeff:     -0.132D+00 0.152D+00 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=2.00D-03 DE=-9.42D-07 OVMax= 4.51D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.53D-06    CP:  1.00D+00  3.37D-03  9.57D-01  1.16D+00  8.42D-01
                    CP:  1.11D+00  1.37D+00  1.81D+00  1.73D+00
 E= -2747.58986354088     Delta-E=       -0.000000787937 Rises=F Damp=F
 DIIS: error= 2.26D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58986354088     IErMin=10 ErrMin= 2.26D-05
 ErrMax= 2.26D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.89D-07 BMatP= 4.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.614D-04-0.103D-04 0.726D-03 0.656D-02 0.113D-01 0.339D-01
 Coeff-Com: -0.127D+00-0.539D+00-0.171D+00 0.178D+01
 Coeff:     -0.614D-04-0.103D-04 0.726D-03 0.656D-02 0.113D-01 0.339D-01
 Coeff:     -0.127D+00-0.539D+00-0.171D+00 0.178D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.99D-05 MaxDP=2.53D-03 DE=-7.88D-07 OVMax= 8.46D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.19D-06    CP:  1.00D+00  3.36D-03  9.57D-01  1.15D+00  8.49D-01
                    CP:  1.14D+00  1.39D+00  2.41D+00  3.00D+00  2.33D+00
 E= -2747.58986464900     Delta-E=       -0.000001108116 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58986464900     IErMin=11 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-07 BMatP= 2.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.597D-04-0.175D-04-0.366D-04-0.223D-02 0.218D-02 0.659D-01
 Coeff-Com:  0.103D+00-0.232D+00-0.972D+00 0.313D+00 0.172D+01
 Coeff:     -0.597D-04-0.175D-04-0.366D-04-0.223D-02 0.218D-02 0.659D-01
 Coeff:      0.103D+00-0.232D+00-0.972D+00 0.313D+00 0.172D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.45D-05 MaxDP=3.59D-03 DE=-1.11D-06 OVMax= 1.14D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  9.99D-01  3.42D-03  9.56D-01  1.16D+00  8.63D-01
                    CP:  1.16D+00  1.37D+00  2.98D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00
 E= -2747.58986552390     Delta-E=       -0.000000874901 Rises=F Damp=F
 DIIS: error= 6.88D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58986552390     IErMin=12 ErrMin= 6.88D-06
 ErrMax= 6.88D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.54D-08 BMatP= 1.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-04-0.884D-06-0.170D-02-0.129D-02 0.325D-03 0.178D-01
 Coeff-Com:  0.108D+00 0.151D+00-0.364D+00-0.720D+00 0.734D+00 0.107D+01
 Coeff:      0.174D-04-0.884D-06-0.170D-02-0.129D-02 0.325D-03 0.178D-01
 Coeff:      0.108D+00 0.151D+00-0.364D+00-0.720D+00 0.734D+00 0.107D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=1.83D-03 DE=-8.75D-07 OVMax= 6.82D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.89D-06    CP:  9.99D-01  3.49D-03  9.55D-01  1.16D+00  8.73D-01
                    CP:  1.17D+00  1.35D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.56D+00
 E= -2747.58986573884     Delta-E=       -0.000000214942 Rises=F Damp=F
 DIIS: error= 2.49D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58986573884     IErMin=13 ErrMin= 2.49D-06
 ErrMax= 2.49D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-08 BMatP= 6.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-04 0.418D-05-0.829D-03 0.169D-03 0.151D-03-0.359D-02
 Coeff-Com:  0.208D-01 0.840D-01 0.405D-01-0.274D+00-0.827D-01 0.338D+00
 Coeff-Com:  0.878D+00
 Coeff:      0.262D-04 0.418D-05-0.829D-03 0.169D-03 0.151D-03-0.359D-02
 Coeff:      0.208D-01 0.840D-01 0.405D-01-0.274D+00-0.827D-01 0.338D+00
 Coeff:      0.878D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.23D-06 MaxDP=4.45D-04 DE=-2.15D-07 OVMax= 1.83D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.67D-06    CP:  9.99D-01  3.51D-03  9.55D-01  1.16D+00  8.73D-01
                    CP:  1.17D+00  1.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.64D+00  1.29D+00
 E= -2747.58986575650     Delta-E=       -0.000000017654 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58986575650     IErMin=14 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.16D-09 BMatP= 1.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.835D-05 0.213D-05 0.408D-04-0.926D-05-0.241D-03-0.207D-02
 Coeff-Com: -0.105D-01-0.130D-01 0.574D-01 0.692D-01-0.145D+00-0.101D+00
 Coeff-Com:  0.309D+00 0.836D+00
 Coeff:      0.835D-05 0.213D-05 0.408D-04-0.926D-05-0.241D-03-0.207D-02
 Coeff:     -0.105D-01-0.130D-01 0.574D-01 0.692D-01-0.145D+00-0.101D+00
 Coeff:      0.309D+00 0.836D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=2.22D-04 DE=-1.77D-08 OVMax= 5.95D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.94D-07    CP:  9.99D-01  3.51D-03  9.55D-01  1.16D+00  8.73D-01
                    CP:  1.17D+00  1.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.63D+00  1.37D+00  1.49D+00
 E= -2747.58986575984     Delta-E=       -0.000000003339 Rises=F Damp=F
 DIIS: error= 1.14D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58986575984     IErMin=15 ErrMin= 1.14D-06
 ErrMax= 1.14D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-09 BMatP= 3.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.409D-05-0.726D-06 0.284D-03-0.422D-04-0.988D-04 0.650D-03
 Coeff-Com: -0.116D-01-0.376D-01 0.587D-02 0.136D+00-0.277D-01-0.175D+00
 Coeff-Com: -0.203D+00 0.366D+00 0.946D+00
 Coeff:     -0.409D-05-0.726D-06 0.284D-03-0.422D-04-0.988D-04 0.650D-03
 Coeff:     -0.116D-01-0.376D-01 0.587D-02 0.136D+00-0.277D-01-0.175D+00
 Coeff:     -0.203D+00 0.366D+00 0.946D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=1.61D-04 DE=-3.34D-09 OVMax= 4.38D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.22D-07    CP:  9.99D-01  3.51D-03  9.55D-01  1.16D+00  8.74D-01
                    CP:  1.18D+00  1.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.63D+00  1.40D+00  1.84D+00  1.62D+00
 E= -2747.58986576209     Delta-E=       -0.000000002249 Rises=F Damp=F
 DIIS: error= 9.10D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58986576209     IErMin=16 ErrMin= 9.10D-07
 ErrMax= 9.10D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.83D-10 BMatP= 1.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-05-0.318D-06 0.319D-04-0.705D-04-0.643D-04 0.269D-03
 Coeff-Com:  0.287D-02 0.477D-02-0.135D-01-0.229D-01 0.377D-01 0.327D-01
 Coeff-Com: -0.813D-01-0.227D+00-0.851D-02 0.128D+01
 Coeff:     -0.347D-05-0.318D-06 0.319D-04-0.705D-04-0.643D-04 0.269D-03
 Coeff:      0.287D-02 0.477D-02-0.135D-01-0.229D-01 0.377D-01 0.327D-01
 Coeff:     -0.813D-01-0.227D+00-0.851D-02 0.128D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.33D-07 MaxDP=4.56D-05 DE=-2.25D-09 OVMax= 3.61D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.06D-07    CP:  9.99D-01  3.51D-03  9.55D-01  1.16D+00  8.73D-01
                    CP:  1.18D+00  1.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.63D+00  1.42D+00  1.90D+00  1.71D+00
                    CP:  1.06D+00
 E= -2747.58986576371     Delta-E=       -0.000000001625 Rises=F Damp=F
 DIIS: error= 7.47D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58986576371     IErMin=17 ErrMin= 7.47D-07
 ErrMax= 7.47D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.53D-10 BMatP= 6.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-05 0.111D-06-0.298D-03 0.156D-03 0.294D-03-0.621D-03
 Coeff-Com:  0.106D-01 0.373D-01-0.455D-02-0.133D+00 0.303D-01 0.169D+00
 Coeff-Com:  0.171D+00-0.402D+00-0.904D+00 0.232D+00 0.179D+01
 Coeff:      0.299D-05 0.111D-06-0.298D-03 0.156D-03 0.294D-03-0.621D-03
 Coeff:      0.106D-01 0.373D-01-0.455D-02-0.133D+00 0.303D-01 0.169D+00
 Coeff:      0.171D+00-0.402D+00-0.904D+00 0.232D+00 0.179D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.22D-07 MaxDP=1.03D-04 DE=-1.63D-09 OVMax= 6.38D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.89D-07    CP:  9.99D-01  3.51D-03  9.55D-01  1.16D+00  8.73D-01
                    CP:  1.18D+00  1.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.66D+00  1.44D+00  1.88D+00  1.66D+00
                    CP:  9.69D-01  3.00D+00
 E= -2747.58986576596     Delta-E=       -0.000000002250 Rises=F Damp=F
 DIIS: error= 4.46D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58986576596     IErMin=18 ErrMin= 4.46D-07
 ErrMax= 4.46D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-10 BMatP= 4.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-05 0.396D-06-0.147D-04 0.303D-04 0.932D-05-0.346D-03
 Coeff-Com: -0.197D-02-0.201D-02 0.984D-02 0.121D-01-0.246D-01-0.213D-01
 Coeff-Com:  0.594D-01 0.153D+00 0.174D-01-0.872D+00-0.203D-01 0.169D+01
 Coeff:      0.237D-05 0.396D-06-0.147D-04 0.303D-04 0.932D-05-0.346D-03
 Coeff:     -0.197D-02-0.201D-02 0.984D-02 0.121D-01-0.246D-01-0.213D-01
 Coeff:      0.594D-01 0.153D+00 0.174D-01-0.872D+00-0.203D-01 0.169D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.38D-04 DE=-2.25D-09 OVMax= 5.85D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.25D-07    CP:  9.99D-01  3.50D-03  9.55D-01  1.16D+00  8.73D-01
                    CP:  1.17D+00  1.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.69D+00  1.46D+00  1.76D+00  1.45D+00
                    CP:  5.90D-01  3.00D+00  2.47D+00
 E= -2747.58986576701     Delta-E=       -0.000000001048 Rises=F Damp=F
 DIIS: error= 1.64D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58986576701     IErMin=19 ErrMin= 1.64D-07
 ErrMax= 1.64D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.05D-11 BMatP= 1.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.702D-06-0.154D-07 0.102D-03-0.879D-04-0.155D-03 0.107D-03
 Coeff-Com: -0.320D-02-0.112D-01 0.154D-02 0.399D-01-0.925D-02-0.514D-01
 Coeff-Com: -0.473D-01 0.130D+00 0.278D+00-0.946D-01-0.576D+00 0.712D-01
 Coeff-Com:  0.127D+01
 Coeff:     -0.702D-06-0.154D-07 0.102D-03-0.879D-04-0.155D-03 0.107D-03
 Coeff:     -0.320D-02-0.112D-01 0.154D-02 0.399D-01-0.925D-02-0.514D-01
 Coeff:     -0.473D-01 0.130D+00 0.278D+00-0.946D-01-0.576D+00 0.712D-01
 Coeff:      0.127D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.54D-07 MaxDP=4.53D-05 DE=-1.05D-09 OVMax= 2.26D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.00D-08    CP:  9.99D-01  3.50D-03  9.55D-01  1.16D+00  8.73D-01
                    CP:  1.17D+00  1.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.70D+00  1.47D+00  1.71D+00  1.31D+00
                    CP:  5.20D-01  3.00D+00  2.87D+00  1.32D+00
 E= -2747.58986576717     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 6.29D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58986576717     IErMin=20 ErrMin= 6.29D-08
 ErrMax= 6.29D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-11 BMatP= 4.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.635D-06-0.862D-07 0.231D-04-0.247D-04-0.322D-04 0.136D-03
 Coeff-Com: -0.148D-03-0.199D-02-0.240D-02 0.571D-02 0.426D-02-0.554D-02
 Coeff-Com: -0.234D-01-0.993D-02 0.475D-01 0.197D+00-0.118D+00-0.391D+00
 Coeff-Com:  0.281D+00 0.102D+01
 Coeff:     -0.635D-06-0.862D-07 0.231D-04-0.247D-04-0.322D-04 0.136D-03
 Coeff:     -0.148D-03-0.199D-02-0.240D-02 0.571D-02 0.426D-02-0.554D-02
 Coeff:     -0.234D-01-0.993D-02 0.475D-01 0.197D+00-0.118D+00-0.391D+00
 Coeff:      0.281D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=1.01D-05 DE=-1.66D-10 OVMax= 6.29D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58986576727     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 3.48D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58986576727     IErMin=20 ErrMin= 3.48D-08
 ErrMax= 3.48D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.30D-12 BMatP= 1.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.331D-07-0.364D-04 0.356D-04 0.635D-04 0.312D-04 0.129D-02
 Coeff-Com:  0.386D-02-0.161D-02-0.142D-01 0.520D-02 0.190D-01 0.114D-01
 Coeff-Com: -0.586D-01-0.994D-01 0.108D+00 0.202D+00-0.165D+00-0.430D+00
 Coeff-Com:  0.331D+00 0.109D+01
 Coeff:      0.331D-07-0.364D-04 0.356D-04 0.635D-04 0.312D-04 0.129D-02
 Coeff:      0.386D-02-0.161D-02-0.142D-01 0.520D-02 0.190D-01 0.114D-01
 Coeff:     -0.586D-01-0.994D-01 0.108D+00 0.202D+00-0.165D+00-0.430D+00
 Coeff:      0.331D+00 0.109D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.33D-08 MaxDP=7.89D-06 DE=-9.73D-11 OVMax= 3.43D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.66D-08    CP:  1.00D+00
 E= -2747.58986576725     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 2.02D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58986576727     IErMin=20 ErrMin= 2.02D-08
 ErrMax= 2.02D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.35D-13 BMatP= 4.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-04 0.128D-04 0.227D-04 0.211D-04 0.177D-03 0.689D-03
 Coeff-Com:  0.409D-04-0.247D-02 0.102D-03 0.317D-02 0.486D-02-0.664D-02
 Coeff-Com: -0.192D-01-0.236D-01 0.516D-01 0.513D-01-0.125D+00-0.160D+00
 Coeff-Com:  0.176D+00 0.105D+01
 Coeff:     -0.101D-04 0.128D-04 0.227D-04 0.211D-04 0.177D-03 0.689D-03
 Coeff:      0.409D-04-0.247D-02 0.102D-03 0.317D-02 0.486D-02-0.664D-02
 Coeff:     -0.192D-01-0.236D-01 0.516D-01 0.513D-01-0.125D+00-0.160D+00
 Coeff:      0.176D+00 0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.34D-08 MaxDP=8.74D-06 DE= 2.00D-11 OVMax= 1.03D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.81D-08    CP:  1.00D+00  1.32D+00
 E= -2747.58986576729     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 1.72D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58986576729     IErMin=20 ErrMin= 1.72D-08
 ErrMax= 1.72D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.93D-13 BMatP= 8.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.493D-07-0.608D-07-0.271D-05-0.761D-04-0.137D-03 0.197D-03
 Coeff-Com:  0.604D-03-0.562D-03-0.919D-03 0.745D-03 0.544D-02 0.441D-02
 Coeff-Com: -0.228D-01-0.112D-01 0.436D-01 0.319D-01-0.103D+00-0.153D+00
 Coeff-Com:  0.230D+00 0.974D+00
 Coeff:     -0.493D-07-0.608D-07-0.271D-05-0.761D-04-0.137D-03 0.197D-03
 Coeff:      0.604D-03-0.562D-03-0.919D-03 0.745D-03 0.544D-02 0.441D-02
 Coeff:     -0.228D-01-0.112D-01 0.436D-01 0.319D-01-0.103D+00-0.153D+00
 Coeff:      0.230D+00 0.974D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=2.56D-06 DE=-3.37D-11 OVMax= 4.05D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.60D-09    CP:  1.00D+00  1.48D+00  1.29D+00
 E= -2747.58986576730     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.51D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58986576730     IErMin=20 ErrMin= 1.51D-08
 ErrMax= 1.51D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-13 BMatP= 2.93D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.864D-06-0.122D-04 0.271D-05 0.669D-04-0.117D-04-0.242D-03
 Coeff-Com:  0.119D-03 0.318D-03 0.508D-04-0.143D-03-0.791D-03 0.536D-02
 Coeff-Com: -0.465D-02-0.902D-02 0.203D-01 0.303D-01-0.431D-01-0.246D+00
 Coeff-Com:  0.141D+00 0.111D+01
 Coeff:     -0.864D-06-0.122D-04 0.271D-05 0.669D-04-0.117D-04-0.242D-03
 Coeff:      0.119D-03 0.318D-03 0.508D-04-0.143D-03-0.791D-03 0.536D-02
 Coeff:     -0.465D-02-0.902D-02 0.203D-01 0.303D-01-0.431D-01-0.246D+00
 Coeff:      0.141D+00 0.111D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.97D-09 MaxDP=9.97D-07 DE=-1.91D-11 OVMax= 2.85D-07

 Error on total polarization charges =  0.01462
 SCF Done:  E(UBHandHLYP) =  -2747.58986577     A.U. after   24 cycles
            NFock= 24  Conv=0.10D-07     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180130283D+03 PE=-9.661990376817D+03 EE= 2.597758925164D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Wed Jul 28 21:16:09 2021, MaxMem=  4294967296 cpu:      3101.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18089946D+03


 **** Warning!!: The largest beta MO coefficient is  0.18091205D+03

 Leave Link  801 at Wed Jul 28 21:16:09 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 21:16:10 2021, MaxMem=  4294967296 cpu:        12.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 21:16:10 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 21:20:06 2021, MaxMem=  4294967296 cpu:      3767.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.83D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.76D+00 5.49D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-01 2.02D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.51D-03 6.81D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.81D-05 7.57D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-07 3.96D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.65D-09 4.76D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.68D-11 5.28D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.62D-13 3.90D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.07D-15 3.58D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.00 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 21:36:38 2021, MaxMem=  4294967296 cpu:     15737.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Wed Jul 28 21:36:46 2021, MaxMem=  4294967296 cpu:       135.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 21:36:46 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 21:40:09 2021, MaxMem=  4294967296 cpu:      3234.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.13576515D+00-3.33215141D+00-5.24044489D-01
 Polarizability= 1.69090892D+02 7.74872819D-01 1.59612489D+02
                 6.15663916D+00 2.89250815D+00 1.36303348D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001354   -0.000018524    0.000029070
      2        6          -0.000016204    0.000020880    0.000002161
      3        1           0.000001099    0.000005623   -0.000001205
      4        1          -0.000011144    0.000005532    0.000026663
      5        1          -0.000001222    0.000026880    0.000002573
      6        6           0.000041164   -0.000050937   -0.000011210
      7        7           0.000038255   -0.000010444   -0.000046385
      8        1          -0.000024004    0.000051539    0.000036014
      9        1          -0.000020394    0.000002640    0.000027352
     10        1          -0.000008487    0.000026784    0.000014804
     11        8          -0.000021122    0.000024416    0.000017539
     12        1           0.000047166   -0.000053772    0.000020120
     13        8          -0.000006347    0.000012814    0.000030673
     14        1           0.000003032    0.000075378    0.000136787
     15        8           0.000075554   -0.000100572   -0.000085728
     16        1           0.000106741   -0.000064094    0.000011739
     17        6           0.000019688   -0.000044348   -0.000017175
     18        6          -0.000128269    0.000115087   -0.000133566
     19        6          -0.000066425    0.000040717   -0.000027779
     20        8          -0.000043650    0.000010027    0.000034973
     21        1           0.000035905    0.000012391   -0.000030277
     22        1           0.000125782    0.000176888   -0.000126831
     23        1           0.000030698   -0.000087750   -0.000050216
     24        7          -0.000096884    0.000015731   -0.000031161
     25        1          -0.000018360   -0.000032300    0.000045352
     26        1          -0.000064864   -0.000194296    0.000125583
     27       29           0.000009857    0.000038787    0.000020564
     28       17          -0.000006212   -0.000005078   -0.000020434
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000194296 RMS     0.000059847
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 21:40:09 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000420270 RMS     0.000080826
 Search for a local minimum.
 Step number   9 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .80826D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.47D-04 DEPred=-1.70D-04 R= 1.45D+00
 TightC=F SS=  1.41D+00  RLast= 5.61D-01 DXNew= 4.2426D-01 1.6843D+00
 Trust test= 1.45D+00 RLast= 5.61D-01 DXMaxT set to 4.24D-01
 ITU=  1  0  0  0  0  1  0 -1  0
     Eigenvalues ---    0.00047   0.00220   0.00250   0.00291   0.00306
     Eigenvalues ---    0.00355   0.00549   0.01197   0.01294   0.01407
     Eigenvalues ---    0.01669   0.02981   0.03034   0.03226   0.03651
     Eigenvalues ---    0.03807   0.04061   0.04201   0.04410   0.04533
     Eigenvalues ---    0.04750   0.04753   0.04832   0.04942   0.04967
     Eigenvalues ---    0.05053   0.05491   0.05746   0.05779   0.06078
     Eigenvalues ---    0.07271   0.07404   0.08035   0.08875   0.09344
     Eigenvalues ---    0.09905   0.12274   0.12675   0.13283   0.13352
     Eigenvalues ---    0.13749   0.14991   0.15999   0.16439   0.16924
     Eigenvalues ---    0.17295   0.17909   0.18078   0.20324   0.21385
     Eigenvalues ---    0.24402   0.24682   0.25515   0.29657   0.30060
     Eigenvalues ---    0.31634   0.33124   0.34165   0.35890   0.36023
     Eigenvalues ---    0.36074   0.36242   0.36262   0.36377   0.36826
     Eigenvalues ---    0.36930   0.37089   0.46980   0.47494   0.47585
     Eigenvalues ---    0.47914   0.49753   0.50991   0.55616   0.55980
     Eigenvalues ---    0.76404   0.83357   0.90974
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7
 RFO step:  Lambda=-2.59366682D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC= -2.10D-04 SmlDif=  1.00D-05
 RMS Error=  0.2936503723D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.91953    0.09053   -0.01006
 Iteration  1 RMS(Cart)=  0.01301518 RMS(Int)=  0.00006299
 Iteration  2 RMS(Cart)=  0.00009336 RMS(Int)=  0.00003778
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003778
 ITry= 1 IFail=0 DXMaxC= 5.32D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88877   0.00002  -0.00001   0.00010   0.00009   2.88886
    R2        2.04931   0.00000  -0.00002   0.00001  -0.00001   2.04929
    R3        2.05046   0.00001   0.00001  -0.00003  -0.00002   2.05044
    R4        2.04922  -0.00001   0.00000  -0.00005  -0.00005   2.04917
    R5        2.86747  -0.00003  -0.00009   0.00002  -0.00007   2.86740
    R6        2.78115  -0.00001  -0.00010  -0.00003  -0.00012   2.78102
    R7        2.05317  -0.00001  -0.00002   0.00000  -0.00002   2.05315
    R8        2.48080   0.00001   0.00004  -0.00020  -0.00015   2.48065
    R9        2.28843   0.00000  -0.00002   0.00017   0.00015   2.28858
   R10        1.90987  -0.00001   0.00001  -0.00004  -0.00004   1.90984
   R11        1.90972   0.00001   0.00001   0.00003   0.00004   1.90976
   R12        3.83789   0.00004  -0.00015  -0.00013  -0.00027   3.83762
   R13        1.81408   0.00005   0.00006   0.00007   0.00012   1.81420
   R14        2.05669   0.00014   0.00024   0.00024   0.00048   2.05718
   R15        2.30348  -0.00002   0.00012  -0.00021  -0.00012   2.30336
   R16        3.90809  -0.00003   0.00115   0.00272   0.00381   3.91190
   R17        2.05188   0.00007  -0.00003   0.00025   0.00022   2.05210
   R18        2.86796  -0.00033   0.00006  -0.00086  -0.00078   2.86719
   R19        2.87917  -0.00002  -0.00064   0.00059  -0.00004   2.87913
   R20        2.77907  -0.00005  -0.00035  -0.00001  -0.00029   2.77877
   R21        2.46212  -0.00022  -0.00006  -0.00012  -0.00018   2.46194
   R22        2.04892   0.00002   0.00001  -0.00002  -0.00001   2.04891
   R23        2.05106   0.00020   0.00012   0.00045   0.00057   2.05163
   R24        1.81352  -0.00009   0.00008  -0.00028  -0.00019   1.81333
   R25        1.90786  -0.00008   0.00001  -0.00016  -0.00016   1.90771
   R26        1.91327  -0.00005   0.00007  -0.00015  -0.00008   1.91319
   R27        3.82429   0.00011  -0.00032   0.00115   0.00085   3.82514
   R28        4.31935  -0.00001   0.00039  -0.00045  -0.00006   4.31929
    A1        1.93346  -0.00001  -0.00004  -0.00002  -0.00007   1.93339
    A2        1.90594   0.00003  -0.00004   0.00044   0.00040   1.90634
    A3        1.93746  -0.00004   0.00001  -0.00036  -0.00035   1.93711
    A4        1.90334   0.00000   0.00006   0.00000   0.00006   1.90339
    A5        1.90117   0.00001  -0.00002  -0.00012  -0.00013   1.90103
    A6        1.88147   0.00001   0.00004   0.00007   0.00011   1.88158
    A7        1.91795  -0.00005   0.00017  -0.00072  -0.00055   1.91740
    A8        1.94005   0.00002   0.00003   0.00031   0.00034   1.94039
    A9        1.90698   0.00003   0.00000   0.00037   0.00037   1.90735
   A10        1.89022   0.00005   0.00001  -0.00014  -0.00012   1.89010
   A11        1.89155   0.00001  -0.00015   0.00047   0.00032   1.89187
   A12        1.91643  -0.00005  -0.00008  -0.00029  -0.00036   1.91606
   A13        2.06077   0.00002  -0.00026   0.00054   0.00028   2.06105
   A14        2.13752  -0.00005   0.00011  -0.00044  -0.00033   2.13719
   A15        2.08435   0.00003   0.00016  -0.00011   0.00005   2.08440
   A16        1.92492  -0.00003   0.00001   0.00024   0.00026   1.92517
   A17        1.91571  -0.00004   0.00006   0.00000   0.00006   1.91577
   A18        1.99882   0.00015   0.00036  -0.00028   0.00008   1.99890
   A19        1.84952   0.00000  -0.00003  -0.00024  -0.00027   1.84925
   A20        1.82585  -0.00003  -0.00033   0.00099   0.00066   1.82651
   A21        1.94143  -0.00008  -0.00011  -0.00066  -0.00077   1.94066
   A22        1.98589   0.00005  -0.00013   0.00038   0.00025   1.98614
   A23        2.00329  -0.00012  -0.00053  -0.00201  -0.00243   2.00086
   A24        1.83202   0.00003  -0.00089   0.00084  -0.00007   1.83195
   A25        1.90790   0.00005   0.00000   0.00127   0.00130   1.90920
   A26        1.87790  -0.00004  -0.00069   0.00000  -0.00071   1.87719
   A27        1.99439  -0.00021   0.00141  -0.00232  -0.00099   1.99341
   A28        1.87067   0.00001  -0.00092  -0.00009  -0.00083   1.86984
   A29        1.97252   0.00016   0.00082   0.00043   0.00118   1.97369
   A30        2.11635   0.00017  -0.00113   0.00136   0.00039   2.11673
   A31        2.07032   0.00017   0.00034   0.00072   0.00099   2.07130
   A32        2.09591  -0.00034   0.00076  -0.00205  -0.00136   2.09455
   A33        1.94487  -0.00013   0.00026  -0.00141  -0.00115   1.94372
   A34        1.89906   0.00005  -0.00016   0.00019   0.00003   1.89909
   A35        1.89912   0.00004   0.00068  -0.00055   0.00013   1.89925
   A36        1.89989   0.00002   0.00025   0.00044   0.00069   1.90059
   A37        1.95438  -0.00006  -0.00063   0.00038  -0.00025   1.95413
   A38        1.86408   0.00008  -0.00043   0.00106   0.00063   1.86472
   A39        1.99177  -0.00042   0.00010  -0.00317  -0.00306   1.98870
   A40        1.92727   0.00001  -0.00005  -0.00001  -0.00012   1.92715
   A41        1.92357   0.00002  -0.00006  -0.00013  -0.00023   1.92335
   A42        1.97392  -0.00007  -0.00183  -0.00123  -0.00284   1.97108
   A43        1.85487  -0.00001  -0.00003   0.00032   0.00032   1.85519
   A44        1.92045   0.00005  -0.00048   0.00112   0.00058   1.92103
   A45        1.85887   0.00001   0.00261   0.00002   0.00256   1.86143
   A46        1.61280  -0.00010   0.00005  -0.00099  -0.00095   1.61185
   A47        1.64689   0.00000  -0.00064   0.00093   0.00027   1.64715
   A48        1.39240  -0.00001  -0.00054  -0.00072  -0.00125   1.39115
   A49        2.65471   0.00003   0.00300  -0.00815  -0.00513   2.64958
   A50        1.67151   0.00002  -0.00073   0.00098   0.00013   1.67164
   A51        3.00520  -0.00011  -0.00049  -0.00171  -0.00221   3.00300
   A52        3.26348  -0.00015  -0.00392   0.00005  -0.00386   3.25962
    D1       -1.09967   0.00000  -0.00052   0.00200   0.00147  -1.09820
    D2        0.99253   0.00003  -0.00037   0.00156   0.00118   0.99371
    D3        3.11024   0.00001  -0.00045   0.00164   0.00119   3.11143
    D4        3.08694  -0.00001  -0.00054   0.00173   0.00119   3.08814
    D5       -1.10404   0.00002  -0.00039   0.00129   0.00090  -1.10314
    D6        1.01367   0.00000  -0.00047   0.00137   0.00091   1.01458
    D7        1.01492  -0.00002  -0.00056   0.00159   0.00102   1.01594
    D8        3.10712   0.00001  -0.00041   0.00114   0.00073   3.10784
    D9       -1.05835  -0.00001  -0.00049   0.00123   0.00074  -1.05762
   D10       -1.31603   0.00002   0.00039   0.00127   0.00166  -1.31437
   D11        1.78966   0.00002   0.00060   0.00096   0.00156   1.79122
   D12        2.84489   0.00000   0.00024   0.00142   0.00166   2.84655
   D13       -0.33260   0.00000   0.00045   0.00111   0.00155  -0.33105
   D14        0.76671   0.00002   0.00041   0.00158   0.00198   0.76869
   D15       -2.41079   0.00002   0.00062   0.00126   0.00188  -2.40891
   D16        2.56741   0.00000  -0.00027  -0.00100  -0.00127   2.56613
   D17        0.53598   0.00003  -0.00027  -0.00085  -0.00113   0.53485
   D18       -1.66210   0.00005  -0.00044   0.00025  -0.00020  -1.66230
   D19       -1.60718  -0.00002  -0.00003  -0.00179  -0.00182  -1.60900
   D20        2.64458   0.00001  -0.00003  -0.00164  -0.00167   2.64290
   D21        0.44650   0.00002  -0.00020  -0.00054  -0.00074   0.44576
   D22        0.45523  -0.00001  -0.00024  -0.00147  -0.00171   0.45351
   D23       -1.57620   0.00002  -0.00024  -0.00132  -0.00157  -1.57777
   D24        2.50891   0.00003  -0.00041  -0.00022  -0.00064   2.50827
   D25       -0.09075   0.00002   0.00019   0.00173   0.00192  -0.08884
   D26        3.08562   0.00002  -0.00002   0.00204   0.00203   3.08764
   D27        1.32051   0.00000  -0.00210   0.00238   0.00026   1.32077
   D28       -2.29378   0.00000   0.00085  -0.00605  -0.00519  -2.29897
   D29       -2.85338   0.00003  -0.00210   0.00320   0.00108  -2.85230
   D30       -0.18448   0.00004   0.00084  -0.00524  -0.00438  -0.18886
   D31       -0.86411  -0.00001  -0.00237   0.00315   0.00077  -0.86335
   D32        1.80479  -0.00001   0.00058  -0.00529  -0.00469   1.80009
   D33        0.01944   0.00002  -0.00568   0.01286   0.00715   0.02659
   D34       -3.08471   0.00005  -0.00478   0.01170   0.00690  -3.07781
   D35        3.08033  -0.00019  -0.00527  -0.01159  -0.01687   3.06346
   D36       -0.18315  -0.00004  -0.00135  -0.01164  -0.01301  -0.19616
   D37        1.26510  -0.00001  -0.00554  -0.00751  -0.01301   1.25209
   D38       -1.76621   0.00005   0.01337  -0.00595   0.00741  -1.75879
   D39        1.33740   0.00004   0.01245  -0.00471   0.00772   1.34512
   D40        2.42708   0.00009   0.01317  -0.00676   0.00641   2.43349
   D41       -0.75250   0.00007   0.01224  -0.00552   0.00672  -0.74579
   D42        0.22725   0.00003   0.01181  -0.00560   0.00622   0.23347
   D43       -2.95233   0.00001   0.01089  -0.00436   0.00653  -2.94580
   D44       -3.05375   0.00006   0.00190  -0.00359  -0.00170  -3.05544
   D45        1.13498   0.00006   0.00177  -0.00324  -0.00147   1.13351
   D46       -0.92201  -0.00002   0.00252  -0.00506  -0.00254  -0.92455
   D47       -1.00695   0.00000   0.00166  -0.00312  -0.00151  -1.00845
   D48       -3.10141   0.00000   0.00154  -0.00276  -0.00127  -3.10268
   D49        1.12479  -0.00007   0.00229  -0.00458  -0.00235   1.12244
   D50        1.13859  -0.00002   0.00223  -0.00475  -0.00246   1.13613
   D51       -0.95587  -0.00002   0.00211  -0.00439  -0.00223  -0.95811
   D52       -3.01286  -0.00010   0.00286  -0.00621  -0.00331  -3.01617
   D53       -0.55882  -0.00003  -0.01169  -0.00415  -0.01584  -0.57465
   D54       -2.60288  -0.00004  -0.01159  -0.00447  -0.01602  -2.61890
   D55        1.60182  -0.00001  -0.01365  -0.00360  -0.01725   1.58457
   D56       -2.52120  -0.00005  -0.00994  -0.00507  -0.01504  -2.53623
   D57        1.71792  -0.00006  -0.00984  -0.00539  -0.01522   1.70270
   D58       -0.36056  -0.00003  -0.01190  -0.00452  -0.01645  -0.37701
   D59        1.54918   0.00010  -0.01164  -0.00230  -0.01396   1.53522
   D60       -0.49489   0.00009  -0.01155  -0.00262  -0.01414  -0.50903
   D61       -2.57337   0.00012  -0.01361  -0.00174  -0.01537  -2.58874
   D62       -3.13871   0.00003   0.00360   0.00017   0.00378  -3.13494
   D63        0.03987   0.00005   0.00455  -0.00105   0.00349   0.04336
   D64        0.30483   0.00004   0.00776   0.00815   0.01597   0.32080
   D65       -2.35117   0.00001   0.00444   0.01660   0.02109  -2.33008
   D66        2.46921   0.00004   0.00605   0.00810   0.01418   2.48340
   D67       -0.18679   0.00001   0.00273   0.01655   0.01930  -0.16748
   D68       -1.81063   0.00005   0.00720   0.00904   0.01624  -1.79439
   D69        1.81656   0.00003   0.00388   0.01749   0.02136   1.83791
         Item               Value     Threshold  Converged?
 Maximum Force            0.000420     0.000450     YES
 RMS     Force            0.000081     0.000300     YES
 Maximum Displacement     0.053196     0.001800     NO 
 RMS     Displacement     0.013011     0.001200     NO 
 Predicted change in Energy=-5.081677D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 21:40:10 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.321696   -2.131957    1.077465
      2          6           0        2.589106   -0.752407    0.475541
      3          1           0        1.268708   -2.382764    1.011748
      4          1           0        2.621204   -2.130894    2.120357
      5          1           0        2.897706   -2.896377    0.567812
      6          6           0        2.245811   -0.759550   -1.002461
      7          7           0        1.774966    0.281759    1.133905
      8          1           0        3.643573   -0.512992    0.581468
      9          1           0        2.276935    1.158497    1.161382
     10          1           0        1.610771    0.025354    2.097552
     11          8           0        3.076501   -1.353818   -1.827076
     12          1           0        3.880211   -1.668912   -1.407036
     13          8           0        1.224641   -0.272738   -1.434780
     14          1           0       -3.311142    0.509177    0.445107
     15          8           0       -0.863550   -1.026384    0.848574
     16          1           0       -3.182617   -1.303964   -2.013258
     17          6           0       -2.747166   -0.079990   -0.275925
     18          6           0       -2.040076   -1.138057    0.550249
     19          6           0       -3.698378   -0.639720   -1.326236
     20          8           0       -2.701458   -2.170451    0.990735
     21          1           0       -4.123797    0.183586   -1.889048
     22          1           0       -3.618998   -2.193528    0.710799
     23          1           0       -2.037997    1.743923   -0.898450
     24          7           0       -1.708209    0.791302   -0.844853
     25          1           0       -1.497302    0.509874   -1.794225
     26          1           0       -4.528719   -1.176154   -0.877387
     27         29           0        0.033967    0.716241    0.182998
     28         17           0        0.349745    2.978467    0.266123
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528718   0.000000
     3  H    1.084439   2.165418   0.000000
     4  H    1.085049   2.146318   1.766833   0.000000
     5  H    1.084376   2.168030   1.764799   1.752944   0.000000
     6  C    2.493061   1.517363   2.765248   3.431253   2.730706
     7  N    2.475504   1.471654   2.714940   2.740456   3.417828
     8  H    2.148120   1.086481   3.053060   2.455815   2.497404
     9  H    3.291828   2.054114   3.685030   3.443581   4.144838
    10  H    2.489976   2.047675   2.663646   2.381366   3.540172
    11  O    3.100256   2.429258   3.519342   4.048873   2.854285
    12  H    2.969196   2.459884   3.630434   3.773728   2.524283
    13  O    3.312340   2.396074   3.231045   4.247603   3.700406
    14  H    6.253345   6.033692   5.446047   6.705905   7.082560
    15  O    3.379419   3.483539   2.532374   3.870515   4.209840
    16  H    6.366758   6.309605   5.488968   7.173209   6.794707
    17  C    5.633435   5.430713   4.805009   6.226377   6.364630
    18  C    4.504536   4.645819   3.565155   5.017818   5.241535
    19  C    6.651755   6.541525   5.759889   7.351172   7.224144
    20  O    5.024050   5.501485   3.975894   5.441355   5.661844
    21  H    7.463667   7.178470   6.639268   8.180904   8.051326
    22  H    5.952317   6.377517   4.900617   6.397726   6.556056
    23  H    6.159026   5.434113   5.622517   6.770196   6.931340
    24  N    5.336748   4.753250   4.731141   6.006290   6.067046
    25  H    5.459910   4.841891   4.887908   6.265756   6.041346
    26  H    7.187711   7.257645   6.215698   7.811492   7.758838
    27  Cu   3.761117   2.961628   3.437331   4.307358   4.626023
    28  Cl   5.537445   4.356376   5.490287   5.890949   6.410687
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.422824   0.000000
     8  H    2.126820   2.104402   0.000000
     9  H    2.891729   1.010643   2.235593   0.000000
    10  H    3.260281   1.010604   2.592414   1.613754   0.000000
    11  O    1.312703   3.624433   2.613359   3.985213   4.410577
    12  H    1.913604   3.833217   2.312206   4.142645   4.505888
    13  O    1.211063   2.684858   3.158197   3.145761   3.565855
    14  H    5.880888   5.137572   7.030752   5.671090   5.214391
    15  O    3.628451   2.958786   4.544125   3.838515   2.964517
    16  H    5.548507   6.082497   7.345414   6.778552   6.453093
    17  C    5.091118   4.750595   6.462520   5.370409   4.963477
    18  C    4.574167   4.112307   5.718002   4.927903   4.132354
    19  C    5.954207   6.071154   7.586807   6.717604   6.352300
    20  O    5.517150   5.106094   6.570699   5.991278   4.964063
    21  H    6.499804   6.628973   8.180508   7.157161   6.985935
    22  H    6.275949   5.949866   7.455593   6.797141   5.847820
    23  H    4.962782   4.561477   6.289997   4.817081   5.024242
    24  N    4.250207   4.038269   5.690092   4.476738   4.501116
    25  H    4.031032   4.397012   5.754891   4.837477   5.004078
    26  H    6.788480   6.775489   8.327929   7.478242   6.927281
    27  Cu   2.911276   2.030782   3.833933   2.486711   2.574714
    28  Cl   4.379172   3.171204   4.810305   2.797828   3.696646
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960035   0.000000
    13  O    2.179913   3.000354   0.000000
    14  H    7.031042   7.738866   4.971789   0.000000
    15  O    4.773920   5.291869   3.184686   2.917437   0.000000
    16  H    6.262085   7.098185   4.563111   3.057378   3.693942
    17  C    6.159855   6.908416   4.141901   1.088611   2.389177
    18  C    5.646024   6.258000   3.917587   2.083277   1.218886
    19  C    6.830796   7.648580   4.937871   2.146527   3.593823
    20  O    6.480105   7.022763   4.989858   2.801756   2.169564
    21  H    7.362863   8.229716   5.387057   2.492930   4.425812
    22  H    7.209412   7.810158   5.635049   2.733128   2.995614
    23  H    6.051152   6.850641   3.872902   2.225003   3.479370
    24  N    5.334768   6.131813   3.175185   2.076772   2.623952
    25  H    4.939039   5.815038   2.854935   2.881774   3.121877
    26  H    7.666345   8.439990   5.850470   2.464108   4.053990
    27  Cu   4.193156   4.796952   2.238970   3.361745   2.070089
    28  Cl   5.530405   6.071390   3.772114   4.419447   4.224945
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.169345   0.000000
    18  C    2.811493   1.517249   0.000000
    19  C    1.085923   1.523567   2.553332   0.000000
    20  O    3.163272   2.444698   1.302802   2.950482   0.000000
    21  H    1.764668   2.136996   3.469698   1.084238   3.982172
    22  H    2.898662   2.490133   1.905988   2.563227   0.959571
    23  H    3.441303   2.053562   3.225607   2.936260   4.396763
    24  N    2.815881   1.470462   2.403927   2.498065   3.623245
    25  H    2.485613   2.053128   2.916648   2.526919   4.048474
    26  H    1.765936   2.176526   2.869310   1.085676   2.795960
    27  Cu   4.387617   2.929043   2.806234   4.248155   4.058076
    28  Cl   6.001031   4.386209   4.768410   5.658108   6.028786
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.558750   0.000000
    23  H    2.786844   4.537926   0.000000
    24  N    2.700875   3.870449   1.009515   0.000000
    25  H    2.648383   4.252661   1.617912   1.012418   0.000000
    26  H    1.742502   2.094034   3.838097   3.439072   3.587865
    27  Cu   4.675906   4.699945   2.553174   2.024176   2.509339
    28  Cl   5.698131   6.534385   2.929443   3.202051   3.708175
                   26         27         28
    26  H    0.000000
    27  Cu   5.052097   0.000000
    28  Cl   6.509063   2.285671   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.62D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.355312   -2.091248   -1.045717
      2          6           0       -2.596305   -0.701915   -0.455245
      3          1           0       -1.305128   -2.355905   -0.990236
      4          1           0       -2.667671   -2.096935   -2.084818
      5          1           0       -2.935393   -2.842255   -0.520964
      6          6           0       -2.234860   -0.698368    1.018436
      7          7           0       -1.776278    0.313947   -1.134469
      8          1           0       -3.648621   -0.449048   -0.550794
      9          1           0       -2.266481    1.197215   -1.165107
     10          1           0       -1.627563    0.045241   -2.097277
     11          8           0       -3.063343   -1.272434    1.859420
     12          1           0       -3.876438   -1.580744    1.452619
     13          8           0       -1.201834   -0.221246    1.433029
     14          1           0        3.320610    0.478131   -0.510435
     15          8           0        0.847384   -1.027537   -0.867584
     16          1           0        3.197696   -1.307275    1.968432
     17          6           0        2.757583   -0.095609    0.223661
     18          6           0        2.025873   -1.152361   -0.582515
     19          6           0        3.713968   -0.657448    1.268134
     20          8           0        2.667531   -2.198357   -1.020078
     21          1           0        4.157574    0.165727    1.816923
     22          1           0        3.588065   -2.231206   -0.751165
     23          1           0        2.081255    1.744349    0.835421
     24          7           0        1.737797    0.795876    0.795982
     25          1           0        1.534826    0.527329    1.750799
     26          1           0        4.531252   -1.209984    0.814875
     27         29           0       -0.017842    0.734202   -0.209612
     28         17           0       -0.303576    2.999590   -0.312879
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6122850      0.4000527      0.3092459
 Leave Link  202 at Wed Jul 28 21:40:10 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1577.2184802375 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2135
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.94D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     120
 GePol: Fraction of low-weight points (<1% of avg)   =       5.62%
 GePol: Cavity surface area                          =    288.733 Ang**2
 GePol: Cavity volume                                =    302.843 Ang**3
 Leave Link  301 at Wed Jul 28 21:40:10 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.08D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.56D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 21:40:10 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 21:40:10 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-46066.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.000776    0.000482    0.001757 Ang=   0.23 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05093403492    
 Leave Link  401 at Wed Jul 28 21:40:13 2021, MaxMem=  4294967296 cpu:        34.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13674675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2133.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.50D-15 for   1870    147.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.66D-15 for   2133.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.13D-10 for   1492   1468.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.77D-15 for    140.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.02D-15 for   1874    173.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    321.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.36D-16 for   2112    358.
 E= -2747.58947234154    
 DIIS: error= 8.36D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58947234154     IErMin= 1 ErrMin= 8.36D-04
 ErrMax= 8.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-03 BMatP= 2.52D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.36D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.480 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 RMSDP=1.22D-03 MaxDP=1.48D-01              OVMax= 3.26D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.19D-04    CP:  9.89D-01
 E= -2747.58985549304     Delta-E=       -0.000383151507 Rises=F Damp=F
 DIIS: error= 7.10D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58985549304     IErMin= 2 ErrMin= 7.10D-05
 ErrMax= 7.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 2.52D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.477D-01 0.105D+01
 Coeff:     -0.477D-01 0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.11D-04 MaxDP=1.62D-02 DE=-3.83D-04 OVMax= 8.34D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.15D-05    CP:  9.88D-01  1.04D+00
 E= -2747.58986964224     Delta-E=       -0.000014149197 Rises=F Damp=F
 DIIS: error= 1.99D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58986964224     IErMin= 3 ErrMin= 1.99D-05
 ErrMax= 1.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-06 BMatP= 2.74D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-01 0.874D-01 0.924D+00
 Coeff:     -0.113D-01 0.874D-01 0.924D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.26D-05 MaxDP=3.34D-03 DE=-1.41D-05 OVMax= 3.25D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.10D-05    CP:  9.87D-01  1.07D+00  1.03D+00
 E= -2747.58987041612     Delta-E=       -0.000000773883 Rises=F Damp=F
 DIIS: error= 1.82D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58987041612     IErMin= 4 ErrMin= 1.82D-05
 ErrMax= 1.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-06 BMatP= 3.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.439D-03-0.993D-01 0.501D+00 0.598D+00
 Coeff:      0.439D-03-0.993D-01 0.501D+00 0.598D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=2.54D-03 DE=-7.74D-07 OVMax= 2.37D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.95D-06    CP:  9.87D-01  1.06D+00  1.13D+00  6.42D-01
 E= -2747.58987101454     Delta-E=       -0.000000598418 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58987101454     IErMin= 5 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 2.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.698D-03-0.472D-01 0.174D+00 0.253D+00 0.620D+00
 Coeff:      0.698D-03-0.472D-01 0.174D+00 0.253D+00 0.620D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.59D-06 MaxDP=5.58D-04 DE=-5.98D-07 OVMax= 1.85D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.18D-06    CP:  9.87D-01  1.06D+00  1.15D+00  7.34D-01  8.18D-01
 E= -2747.58987113298     Delta-E=       -0.000000118433 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58987113298     IErMin= 6 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-08 BMatP= 1.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.774D-04 0.239D-01-0.147D+00-0.157D+00 0.225D+00 0.106D+01
 Coeff:      0.774D-04 0.239D-01-0.147D+00-0.157D+00 0.225D+00 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.10D-06 MaxDP=1.13D-03 DE=-1.18D-07 OVMax= 3.52D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.88D-06    CP:  9.87D-01  1.06D+00  1.15D+00  7.01D-01  1.55D+00
                    CP:  1.48D+00
 E= -2747.58987131615     Delta-E=       -0.000000183173 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58987131615     IErMin= 7 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-08 BMatP= 9.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.394D-03 0.337D-01-0.135D+00-0.184D+00-0.327D+00 0.277D+00
 Coeff-Com:  0.134D+01
 Coeff:     -0.394D-03 0.337D-01-0.135D+00-0.184D+00-0.327D+00 0.277D+00
 Coeff:      0.134D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=1.29D-03 DE=-1.83D-07 OVMax= 4.97D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.27D-06    CP:  9.87D-01  1.07D+00  1.14D+00  7.80D-01  2.06D+00
                    CP:  2.81D+00  2.06D+00
 E= -2747.58987152442     Delta-E=       -0.000000208270 Rises=F Damp=F
 DIIS: error= 7.91D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58987152442     IErMin= 8 ErrMin= 7.91D-06
 ErrMax= 7.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-08 BMatP= 6.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.349D-03-0.230D-03 0.525D-01 0.316D-01-0.425D+00-0.862D+00
 Coeff-Com:  0.836D+00 0.137D+01
 Coeff:     -0.349D-03-0.230D-03 0.525D-01 0.316D-01-0.425D+00-0.862D+00
 Coeff:      0.836D+00 0.137D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.68D-05 MaxDP=1.75D-03 DE=-2.08D-07 OVMax= 7.16D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.73D-06    CP:  9.87D-01  1.07D+00  1.13D+00  8.12D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.29D+00
 E= -2747.58987172836     Delta-E=       -0.000000203945 Rises=F Damp=F
 DIIS: error= 4.18D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58987172836     IErMin= 9 ErrMin= 4.18D-06
 ErrMax= 4.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 4.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.828D-04-0.251D-01 0.128D+00 0.152D+00-0.797D-02-0.720D+00
 Coeff-Com: -0.507D+00 0.800D+00 0.118D+01
 Coeff:      0.828D-04-0.251D-01 0.128D+00 0.152D+00-0.797D-02-0.720D+00
 Coeff:     -0.507D+00 0.800D+00 0.118D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.47D-05 MaxDP=1.58D-03 DE=-2.04D-07 OVMax= 6.52D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.00D-06    CP:  9.87D-01  1.08D+00  1.13D+00  8.58D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.44D+00
 E= -2747.58987181080     Delta-E=       -0.000000082441 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58987181080     IErMin=10 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 1.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.934D-04-0.960D-02 0.385D-01 0.524D-01 0.709D-01-0.118D+00
 Coeff-Com: -0.358D+00 0.777D-01 0.463D+00 0.783D+00
 Coeff:      0.934D-04-0.960D-02 0.385D-01 0.524D-01 0.709D-01-0.118D+00
 Coeff:     -0.358D+00 0.777D-01 0.463D+00 0.783D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.53D-06 MaxDP=4.20D-04 DE=-8.24D-08 OVMax= 1.25D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.72D-07    CP:  9.87D-01  1.08D+00  1.13D+00  8.70D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00  1.25D+00
 E= -2747.58987181524     Delta-E=       -0.000000004439 Rises=F Damp=F
 DIIS: error= 8.55D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58987181524     IErMin=11 ErrMin= 8.55D-07
 ErrMax= 8.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-10 BMatP= 2.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.627D-05 0.167D-02-0.107D-01-0.111D-01 0.138D-01 0.830D-01
 Coeff-Com: -0.213D-02-0.964D-01-0.817D-01 0.162D+00 0.941D+00
 Coeff:      0.627D-05 0.167D-02-0.107D-01-0.111D-01 0.138D-01 0.830D-01
 Coeff:     -0.213D-02-0.964D-01-0.817D-01 0.162D+00 0.941D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.95D-04 DE=-4.44D-09 OVMax= 1.75D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.78D-07    CP:  9.87D-01  1.08D+00  1.13D+00  8.81D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.83D+00  1.28D+00
                    CP:  1.57D+00
 E= -2747.58987181630     Delta-E=       -0.000000001056 Rises=F Damp=F
 DIIS: error= 8.13D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58987181630     IErMin=12 ErrMin= 8.13D-07
 ErrMax= 8.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 5.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.221D-04 0.298D-02-0.130D-01-0.164D-01-0.139D-01 0.540D-01
 Coeff-Com:  0.911D-01-0.468D-01-0.145D+00-0.155D+00 0.283D+00 0.960D+00
 Coeff:     -0.221D-04 0.298D-02-0.130D-01-0.164D-01-0.139D-01 0.540D-01
 Coeff:      0.911D-01-0.468D-01-0.145D+00-0.155D+00 0.283D+00 0.960D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.28D-07 MaxDP=8.64D-05 DE=-1.06D-09 OVMax= 1.70D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.09D-07    CP:  9.87D-01  1.08D+00  1.13D+00  8.85D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.88D+00  1.30D+00
                    CP:  1.87D+00  1.45D+00
 E= -2747.58987181695     Delta-E=       -0.000000000648 Rises=F Damp=F
 DIIS: error= 7.18D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58987181695     IErMin=13 ErrMin= 7.18D-07
 ErrMax= 7.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 3.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.331D-05-0.362D-02 0.200D-01 0.225D-01-0.970D-02-0.134D+00
 Coeff-Com: -0.423D-01 0.146D+00 0.171D+00-0.107D+00-0.127D+01-0.548D+00
 Coeff-Com:  0.275D+01
 Coeff:      0.331D-05-0.362D-02 0.200D-01 0.225D-01-0.970D-02-0.134D+00
 Coeff:     -0.423D-01 0.146D+00 0.171D+00-0.107D+00-0.127D+01-0.548D+00
 Coeff:      0.275D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=1.95D-04 DE=-6.48D-10 OVMax= 5.31D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.23D-07    CP:  9.87D-01  1.08D+00  1.13D+00  8.94D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.99D+00  1.34D+00
                    CP:  2.47D+00  2.60D+00  3.00D+00
 E= -2747.58987181842     Delta-E=       -0.000000001471 Rises=F Damp=F
 DIIS: error= 3.93D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58987181842     IErMin=14 ErrMin= 3.93D-07
 ErrMax= 3.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-11 BMatP= 2.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-04-0.266D-02 0.125D-01 0.149D-01 0.683D-02-0.643D-01
 Coeff-Com: -0.633D-01 0.599D-01 0.127D+00 0.758D-01-0.458D+00-0.719D+00
 Coeff-Com:  0.592D+00 0.142D+01
 Coeff:      0.147D-04-0.266D-02 0.125D-01 0.149D-01 0.683D-02-0.643D-01
 Coeff:     -0.633D-01 0.599D-01 0.127D+00 0.758D-01-0.458D+00-0.719D+00
 Coeff:      0.592D+00 0.142D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.73D-04 DE=-1.47D-09 OVMax= 4.27D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.83D-07    CP:  9.87D-01  1.08D+00  1.13D+00  9.03D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  2.88D+00  3.00D+00  3.00D+00  2.39D+00
 E= -2747.58987181895     Delta-E=       -0.000000000530 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58987181895     IErMin=15 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 8.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.419D-05 0.202D-03-0.188D-02-0.198D-02 0.652D-02 0.185D-01
 Coeff-Com: -0.711D-02-0.282D-01-0.725D-02 0.613D-01 0.244D+00-0.869D-01
 Coeff-Com: -0.671D+00 0.527D+00 0.947D+00
 Coeff:      0.419D-05 0.202D-03-0.188D-02-0.198D-02 0.652D-02 0.185D-01
 Coeff:     -0.711D-02-0.282D-01-0.725D-02 0.613D-01 0.244D+00-0.869D-01
 Coeff:     -0.671D+00 0.527D+00 0.947D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.02D-07 MaxDP=3.48D-05 DE=-5.30D-10 OVMax= 1.51D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.60D-08    CP:  9.87D-01  1.08D+00  1.13D+00  9.05D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  2.99D+00  1.38D+00
 E= -2747.58987181904     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 3.22D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58987181904     IErMin=16 ErrMin= 3.22D-08
 ErrMax= 3.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-12 BMatP= 2.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-05 0.761D-03-0.402D-02-0.468D-02 0.179D-02 0.247D-01
 Coeff-Com:  0.129D-01-0.297D-01-0.349D-01 0.108D-01 0.235D+00 0.135D+00
 Coeff-Com: -0.479D+00-0.860D-01 0.462D+00 0.755D+00
 Coeff:     -0.154D-05 0.761D-03-0.402D-02-0.468D-02 0.179D-02 0.247D-01
 Coeff:      0.129D-01-0.297D-01-0.349D-01 0.108D-01 0.235D+00 0.135D+00
 Coeff:     -0.479D+00-0.860D-01 0.462D+00 0.755D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.19D-08 MaxDP=6.23D-06 DE=-9.55D-11 OVMax= 3.93D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.04D-08    CP:  9.87D-01  1.08D+00  1.13D+00  9.05D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.25D+00
 E= -2747.58987181902     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58987181904     IErMin=17 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-13 BMatP= 6.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-05 0.261D-03-0.126D-02-0.150D-02-0.221D-03 0.667D-02
 Coeff-Com:  0.597D-02-0.733D-02-0.121D-01-0.432D-02 0.555D-01 0.621D-01
 Coeff-Com: -0.896D-01-0.102D+00 0.430D-01 0.281D+00 0.764D+00
 Coeff:     -0.118D-05 0.261D-03-0.126D-02-0.150D-02-0.221D-03 0.667D-02
 Coeff:      0.597D-02-0.733D-02-0.121D-01-0.432D-02 0.555D-01 0.621D-01
 Coeff:     -0.896D-01-0.102D+00 0.430D-01 0.281D+00 0.764D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=1.65D-06 DE= 2.82D-11 OVMax= 7.27D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.89D-09    CP:  9.87D-01  1.08D+00  1.13D+00  9.05D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.32D+00  1.16D+00
 E= -2747.58987181901     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.64D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.58987181904     IErMin=18 ErrMin= 1.64D-08
 ErrMax= 1.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-13 BMatP= 8.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-06-0.148D-03 0.796D-03 0.915D-03-0.408D-03-0.530D-02
 Coeff-Com: -0.196D-02 0.602D-02 0.690D-02-0.370D-02-0.493D-01-0.241D-01
 Coeff-Com:  0.105D+00 0.601D-02-0.109D+00-0.145D+00 0.115D+00 0.110D+01
 Coeff:      0.200D-06-0.148D-03 0.796D-03 0.915D-03-0.408D-03-0.530D-02
 Coeff:     -0.196D-02 0.602D-02 0.690D-02-0.370D-02-0.493D-01-0.241D-01
 Coeff:      0.105D+00 0.601D-02-0.109D+00-0.145D+00 0.115D+00 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.72D-09 MaxDP=6.91D-07 DE= 4.55D-12 OVMax= 5.30D-07

 Error on total polarization charges =  0.01462
 SCF Done:  E(UBHandHLYP) =  -2747.58987182     A.U. after   18 cycles
            NFock= 18  Conv=0.67D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739181222004D+03 PE=-9.661495769387D+03 EE= 2.597506195327D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Wed Jul 28 21:42:45 2021, MaxMem=  4294967296 cpu:      2388.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18149504D+03


 **** Warning!!: The largest beta MO coefficient is  0.18091060D+03

 Leave Link  801 at Wed Jul 28 21:42:45 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 21:42:45 2021, MaxMem=  4294967296 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 21:42:45 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 21:46:42 2021, MaxMem=  4294967296 cpu:      3755.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.84D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.79D+00 5.53D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.19D-01 2.02D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.51D-03 6.83D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.81D-05 6.41D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.23D-07 4.01D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.61D-09 4.82D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.65D-11 5.24D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-13 3.98D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.61D-15 4.32D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 22:03:04 2021, MaxMem=  4294967296 cpu:     15668.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Wed Jul 28 22:03:13 2021, MaxMem=  4294967296 cpu:       136.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 22:03:13 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 22:06:36 2021, MaxMem=  4294967296 cpu:      3241.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.11612114D+00-3.32471552D+00-5.18684975D-01
 Polarizability= 1.69278345D+02 9.32710787D-01 1.59514628D+02
                 6.09407348D+00 2.84763282D+00 1.36256970D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000004057    0.000006657    0.000014985
      2        6           0.000003986   -0.000000509   -0.000006046
      3        1          -0.000000203    0.000008222    0.000018358
      4        1           0.000001028    0.000019479    0.000021093
      5        1          -0.000000771    0.000002502    0.000022270
      6        6           0.000000707   -0.000007521    0.000006683
      7        7          -0.000009564    0.000000968   -0.000008714
      8        1          -0.000010919    0.000010905    0.000008507
      9        1          -0.000003673    0.000010660   -0.000005720
     10        1          -0.000009607    0.000022841   -0.000003120
     11        8           0.000000349   -0.000008416    0.000015926
     12        1           0.000016204   -0.000007561    0.000023026
     13        8          -0.000006376   -0.000004135    0.000002456
     14        1           0.000007194    0.000013142   -0.000009921
     15        8           0.000028980    0.000035687    0.000001100
     16        1           0.000034170   -0.000024166   -0.000006677
     17        6          -0.000008638    0.000083207   -0.000022197
     18        6          -0.000008060   -0.000018185   -0.000042539
     19        6           0.000040841    0.000016488   -0.000025809
     20        8           0.000012172   -0.000017949    0.000028046
     21        1          -0.000007488   -0.000016278   -0.000009131
     22        1          -0.000058289   -0.000059623    0.000068644
     23        1           0.000009291   -0.000015632   -0.000028110
     24        7          -0.000013141   -0.000033070    0.000023815
     25        1          -0.000021112   -0.000014754   -0.000019762
     26        1           0.000028398   -0.000014516   -0.000041864
     27       29          -0.000013488    0.000006316   -0.000002331
     28       17          -0.000007934    0.000005240   -0.000022969
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000083207 RMS     0.000022403
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 22:06:37 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000168679 RMS     0.000030822
 Search for a local minimum.
 Step number  10 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30822D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.05D-06 DEPred=-5.08D-06 R= 1.19D+00
 TightC=F SS=  1.41D+00  RLast= 7.39D-02 DXNew= 7.1352D-01 2.2169D-01
 Trust test= 1.19D+00 RLast= 7.39D-02 DXMaxT set to 4.24D-01
 ITU=  1  1  0  0  0  0  1  0 -1  0
     Eigenvalues ---    0.00044   0.00134   0.00240   0.00285   0.00311
     Eigenvalues ---    0.00366   0.00572   0.01148   0.01293   0.01368
     Eigenvalues ---    0.01681   0.02975   0.03028   0.03221   0.03619
     Eigenvalues ---    0.03784   0.04053   0.04162   0.04380   0.04542
     Eigenvalues ---    0.04744   0.04768   0.04843   0.04937   0.04964
     Eigenvalues ---    0.05076   0.05501   0.05760   0.05785   0.06086
     Eigenvalues ---    0.07266   0.07367   0.08022   0.08855   0.09313
     Eigenvalues ---    0.09855   0.12309   0.12735   0.13280   0.13391
     Eigenvalues ---    0.13684   0.15038   0.16022   0.16390   0.16926
     Eigenvalues ---    0.17400   0.17927   0.18096   0.20358   0.21375
     Eigenvalues ---    0.24437   0.24715   0.25651   0.29656   0.30041
     Eigenvalues ---    0.31668   0.33145   0.34134   0.35917   0.36040
     Eigenvalues ---    0.36051   0.36244   0.36250   0.36391   0.36849
     Eigenvalues ---    0.36921   0.37095   0.47022   0.47497   0.47583
     Eigenvalues ---    0.47931   0.49800   0.51020   0.55647   0.56031
     Eigenvalues ---    0.76020   0.83346   0.90866
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7
 RFO step:  Lambda=-4.24564136D-07.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC= -2.10D-04 SmlDif=  1.00D-05
 RMS Error=  0.1524557928D-03 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.85250    0.17795   -0.03992    0.00948
 Iteration  1 RMS(Cart)=  0.00757408 RMS(Int)=  0.00002481
 Iteration  2 RMS(Cart)=  0.00003154 RMS(Int)=  0.00001724
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001724
 ITry= 1 IFail=0 DXMaxC= 3.60D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88886   0.00001  -0.00001   0.00004   0.00003   2.88889
    R2        2.04929   0.00000   0.00001  -0.00001   0.00000   2.04929
    R3        2.05044   0.00000   0.00000   0.00001   0.00001   2.05045
    R4        2.04917   0.00000   0.00001   0.00001   0.00002   2.04919
    R5        2.86740  -0.00001   0.00005  -0.00006  -0.00001   2.86739
    R6        2.78102   0.00001   0.00006  -0.00004   0.00002   2.78105
    R7        2.05315  -0.00001   0.00001  -0.00004  -0.00002   2.05313
    R8        2.48065   0.00000   0.00001   0.00008   0.00009   2.48074
    R9        2.28858   0.00001  -0.00002  -0.00005  -0.00007   2.28851
   R10        1.90984   0.00000   0.00000  -0.00001  -0.00001   1.90983
   R11        1.90976   0.00000  -0.00001   0.00000  -0.00001   1.90975
   R12        3.83762  -0.00002   0.00012   0.00005   0.00017   3.83779
   R13        1.81420   0.00001  -0.00004   0.00006   0.00002   1.81422
   R14        2.05718   0.00001  -0.00018   0.00008  -0.00009   2.05708
   R15        2.30336   0.00003  -0.00003   0.00012   0.00009   2.30345
   R16        3.91190  -0.00002  -0.00111  -0.00167  -0.00275   3.90915
   R17        2.05210   0.00002  -0.00002   0.00007   0.00005   2.05215
   R18        2.86719   0.00008   0.00008   0.00002   0.00009   2.86728
   R19        2.87913  -0.00002   0.00028  -0.00005   0.00023   2.87936
   R20        2.77877  -0.00006   0.00019  -0.00019  -0.00002   2.77875
   R21        2.46194   0.00012   0.00005   0.00004   0.00009   2.46203
   R22        2.04891   0.00000   0.00000  -0.00001  -0.00001   2.04890
   R23        2.05163  -0.00003  -0.00014   0.00001  -0.00012   2.05151
   R24        1.81333   0.00004  -0.00001   0.00005   0.00004   1.81337
   R25        1.90771  -0.00001   0.00002  -0.00005  -0.00003   1.90767
   R26        1.91319   0.00000  -0.00002   0.00001  -0.00001   1.91318
   R27        3.82514  -0.00003   0.00003   0.00008   0.00011   3.82525
   R28        4.31929   0.00000  -0.00018  -0.00009  -0.00026   4.31903
    A1        1.93339   0.00000   0.00003  -0.00002   0.00001   1.93340
    A2        1.90634   0.00000  -0.00004   0.00007   0.00003   1.90637
    A3        1.93711   0.00000   0.00005  -0.00008  -0.00003   1.93708
    A4        1.90339   0.00000  -0.00003   0.00002  -0.00001   1.90338
    A5        1.90103   0.00000   0.00003  -0.00005  -0.00002   1.90101
    A6        1.88158   0.00000  -0.00003   0.00006   0.00003   1.88160
    A7        1.91740   0.00000   0.00002  -0.00011  -0.00009   1.91731
    A8        1.94039   0.00000  -0.00006   0.00015   0.00009   1.94048
    A9        1.90735   0.00000  -0.00006   0.00001  -0.00005   1.90730
   A10        1.89010   0.00000   0.00001   0.00017   0.00018   1.89028
   A11        1.89187   0.00000   0.00001  -0.00004  -0.00003   1.89184
   A12        1.91606   0.00000   0.00009  -0.00019  -0.00010   1.91596
   A13        2.06105  -0.00001   0.00007  -0.00027  -0.00020   2.06085
   A14        2.13719   0.00000   0.00001   0.00011   0.00012   2.13730
   A15        2.08440   0.00001  -0.00008   0.00015   0.00008   2.08447
   A16        1.92517   0.00001  -0.00005  -0.00004  -0.00008   1.92509
   A17        1.91577   0.00001  -0.00003   0.00001  -0.00002   1.91574
   A18        1.99890  -0.00003  -0.00015   0.00026   0.00010   1.99900
   A19        1.84925   0.00000   0.00005   0.00002   0.00007   1.84932
   A20        1.82651   0.00000   0.00004   0.00011   0.00014   1.82666
   A21        1.94066   0.00001   0.00016  -0.00037  -0.00021   1.94045
   A22        1.98614   0.00000   0.00002  -0.00009  -0.00006   1.98608
   A23        2.00086   0.00004   0.00061   0.00030   0.00085   2.00171
   A24        1.83195  -0.00002   0.00039   0.00039   0.00079   1.83274
   A25        1.90920   0.00005  -0.00021   0.00078   0.00056   1.90976
   A26        1.87719   0.00001   0.00041   0.00021   0.00063   1.87782
   A27        1.99341   0.00002  -0.00048  -0.00076  -0.00121   1.99220
   A28        1.86984   0.00003   0.00053  -0.00004   0.00041   1.87025
   A29        1.97369  -0.00009  -0.00052  -0.00047  -0.00096   1.97273
   A30        2.11673  -0.00008   0.00044  -0.00009   0.00028   2.11701
   A31        2.07130  -0.00008  -0.00029  -0.00019  -0.00045   2.07085
   A32        2.09455   0.00016  -0.00013   0.00028   0.00018   2.09473
   A33        1.94372  -0.00004   0.00005  -0.00062  -0.00057   1.94314
   A34        1.89909   0.00001   0.00008   0.00027   0.00035   1.89944
   A35        1.89925   0.00000  -0.00032  -0.00034  -0.00066   1.89858
   A36        1.90059   0.00000  -0.00021   0.00023   0.00002   1.90060
   A37        1.95413   0.00004   0.00031   0.00021   0.00052   1.95465
   A38        1.86472  -0.00001   0.00010   0.00030   0.00040   1.86512
   A39        1.98870   0.00017   0.00040   0.00046   0.00086   1.98956
   A40        1.92715   0.00001   0.00004   0.00022   0.00030   1.92745
   A41        1.92335  -0.00002   0.00007  -0.00014  -0.00005   1.92329
   A42        1.97108   0.00001   0.00123   0.00004   0.00117   1.97225
   A43        1.85519   0.00000  -0.00004  -0.00024  -0.00030   1.85489
   A44        1.92103   0.00000   0.00011  -0.00009   0.00005   1.92108
   A45        1.86143   0.00001  -0.00152   0.00018  -0.00131   1.86013
   A46        1.61185  -0.00001   0.00010  -0.00104  -0.00093   1.61092
   A47        1.64715   0.00003   0.00023   0.00007   0.00031   1.64746
   A48        1.39115   0.00000   0.00043  -0.00001   0.00041   1.39156
   A49        2.64958   0.00000  -0.00041   0.00332   0.00290   2.65248
   A50        1.67164   0.00000   0.00028  -0.00003   0.00031   1.67195
   A51        3.00300  -0.00001   0.00053  -0.00105  -0.00052   3.00248
   A52        3.25962   0.00004   0.00222  -0.00163   0.00058   3.26021
    D1       -1.09820   0.00000   0.00002  -0.00053  -0.00051  -1.09871
    D2        0.99371   0.00000   0.00000  -0.00029  -0.00029   0.99342
    D3        3.11143   0.00000   0.00003  -0.00042  -0.00039   3.11104
    D4        3.08814   0.00000   0.00007  -0.00059  -0.00052   3.08762
    D5       -1.10314   0.00000   0.00005  -0.00035  -0.00030  -1.10344
    D6        1.01458   0.00000   0.00008  -0.00048  -0.00040   1.01418
    D7        1.01594   0.00000   0.00011  -0.00066  -0.00055   1.01539
    D8        3.10784   0.00000   0.00009  -0.00043  -0.00033   3.10751
    D9       -1.05762   0.00000   0.00012  -0.00056  -0.00044  -1.05805
   D10       -1.31437   0.00000  -0.00037   0.00002  -0.00035  -1.31472
   D11        1.79122   0.00000  -0.00044   0.00005  -0.00039   1.79082
   D12        2.84655   0.00000  -0.00031  -0.00020  -0.00051   2.84604
   D13       -0.33105   0.00000  -0.00038  -0.00017  -0.00055  -0.33160
   D14        0.76869   0.00000  -0.00043  -0.00005  -0.00048   0.76821
   D15       -2.40891   0.00000  -0.00049  -0.00002  -0.00052  -2.40943
   D16        2.56613   0.00000   0.00031  -0.00041  -0.00010   2.56604
   D17        0.53485   0.00000   0.00030  -0.00042  -0.00012   0.53473
   D18       -1.66230   0.00000   0.00023  -0.00013   0.00010  -1.66220
   D19       -1.60900   0.00000   0.00030  -0.00034  -0.00004  -1.60904
   D20        2.64290  -0.00001   0.00029  -0.00035  -0.00006   2.64284
   D21        0.44576   0.00000   0.00022  -0.00006   0.00016   0.44591
   D22        0.45351   0.00000   0.00037  -0.00040  -0.00003   0.45349
   D23       -1.57777  -0.00001   0.00035  -0.00041  -0.00005  -1.57782
   D24        2.50827   0.00000   0.00028  -0.00012   0.00017   2.50844
   D25       -0.08884   0.00000  -0.00037   0.00019  -0.00018  -0.08902
   D26        3.08764   0.00000  -0.00031   0.00016  -0.00015   3.08750
   D27        1.32077  -0.00001   0.00074   0.00082   0.00157   1.32234
   D28       -2.29897   0.00000   0.00039   0.00401   0.00440  -2.29457
   D29       -2.85230  -0.00001   0.00061   0.00100   0.00162  -2.85068
   D30       -0.18886   0.00000   0.00027   0.00419   0.00446  -0.18440
   D31       -0.86335  -0.00001   0.00077   0.00091   0.00169  -0.86166
   D32        1.80009   0.00000   0.00043   0.00410   0.00452   1.80461
   D33        0.02659   0.00000   0.00140   0.00350   0.00490   0.03149
   D34       -3.07781   0.00000   0.00104   0.00348   0.00453  -3.07328
   D35        3.06346   0.00005   0.00481  -0.00362   0.00119   3.06465
   D36       -0.19616   0.00001   0.00258  -0.00199   0.00060  -0.19556
   D37        1.25209   0.00001   0.00433  -0.00344   0.00086   1.25296
   D38       -1.75879  -0.00002  -0.00699  -0.00359  -0.01058  -1.76937
   D39        1.34512  -0.00002  -0.00663  -0.00359  -0.01022   1.33490
   D40        2.43349  -0.00008  -0.00673  -0.00438  -0.01111   2.42237
   D41       -0.74579  -0.00009  -0.00638  -0.00438  -0.01075  -0.75654
   D42        0.23347   0.00000  -0.00613  -0.00320  -0.00933   0.22414
   D43       -2.94580  -0.00001  -0.00577  -0.00319  -0.00897  -2.95477
   D44       -3.05544  -0.00002  -0.00057  -0.00182  -0.00239  -3.05783
   D45        1.13351  -0.00001  -0.00056  -0.00192  -0.00248   1.13103
   D46       -0.92455  -0.00003  -0.00073  -0.00256  -0.00329  -0.92785
   D47       -1.00845   0.00000  -0.00051  -0.00128  -0.00177  -1.01022
   D48       -3.10268   0.00001  -0.00050  -0.00137  -0.00185  -3.10454
   D49        1.12244   0.00000  -0.00068  -0.00201  -0.00267   1.11977
   D50        1.13613  -0.00001  -0.00061  -0.00232  -0.00295   1.13318
   D51       -0.95811   0.00000  -0.00059  -0.00242  -0.00303  -0.96114
   D52       -3.01617  -0.00001  -0.00077  -0.00306  -0.00385  -3.02002
   D53       -0.57465  -0.00001   0.00756   0.00175   0.00931  -0.56534
   D54       -2.61890   0.00000   0.00755   0.00200   0.00953  -2.60937
   D55        1.58457   0.00000   0.00862   0.00184   0.01045   1.59503
   D56       -2.53623   0.00000   0.00668   0.00123   0.00792  -2.52832
   D57        1.70270   0.00001   0.00666   0.00148   0.00814   1.71084
   D58       -0.37701   0.00000   0.00773   0.00131   0.00906  -0.36795
   D59        1.53522   0.00001   0.00726   0.00258   0.00984   1.54506
   D60       -0.50903   0.00002   0.00724   0.00282   0.01006  -0.49897
   D61       -2.58874   0.00001   0.00831   0.00266   0.01098  -2.57776
   D62       -3.13494  -0.00003  -0.00212  -0.00062  -0.00274  -3.13767
   D63        0.04336  -0.00003  -0.00248  -0.00062  -0.00310   0.04026
   D64        0.32080  -0.00001  -0.00584   0.00018  -0.00569   0.31511
   D65       -2.33008  -0.00001  -0.00530  -0.00323  -0.00855  -2.33863
   D66        2.48340   0.00000  -0.00483   0.00044  -0.00441   2.47898
   D67       -0.16748   0.00000  -0.00429  -0.00298  -0.00727  -0.17476
   D68       -1.79439   0.00000  -0.00565   0.00020  -0.00545  -1.79984
   D69        1.83791   0.00000  -0.00511  -0.00321  -0.00831   1.82961
         Item               Value     Threshold  Converged?
 Maximum Force            0.000169     0.000450     YES
 RMS     Force            0.000031     0.000300     YES
 Maximum Displacement     0.035996     0.001800     NO 
 RMS     Displacement     0.007574     0.001200     NO 
 Predicted change in Energy=-1.479713D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 22:06:37 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.318619   -2.133767    1.074079
      2          6           0        2.587061   -0.753560    0.474087
      3          1           0        1.265261   -2.383204    1.009094
      4          1           0        2.619249   -2.134784    2.116653
      5          1           0        2.893141   -2.898050    0.562524
      6          6           0        2.242819   -0.758229   -1.003698
      7          7           0        1.774636    0.280566    1.134655
      8          1           0        3.641853   -0.515473    0.579648
      9          1           0        2.277738    1.156618    1.163087
     10          1           0        1.610828    0.022835    2.098007
     11          8           0        3.072776   -1.351865   -1.829580
     12          1           0        3.876543   -1.667902   -1.410343
     13          8           0        1.221739   -0.270180   -1.434735
     14          1           0       -3.319947    0.507909    0.440505
     15          8           0       -0.864546   -1.021754    0.852903
     16          1           0       -3.163569   -1.307073   -2.015080
     17          6           0       -2.748171   -0.079562   -0.275677
     18          6           0       -2.041455   -1.133653    0.555970
     19          6           0       -3.688866   -0.646384   -1.331820
     20          8           0       -2.703248   -2.163187    1.002629
     21          1           0       -4.116654    0.173703   -1.897515
     22          1           0       -3.621816   -2.186509    0.726030
     23          1           0       -2.040794    1.747999   -0.890073
     24          7           0       -1.709999    0.795546   -0.840133
     25          1           0       -1.498179    0.518512   -1.790586
     26          1           0       -4.517841   -1.189405   -0.888560
     27         29           0        0.033180    0.718520    0.185990
     28         17           0        0.355771    2.979859    0.263019
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528733   0.000000
     3  H    1.084438   2.165440   0.000000
     4  H    1.085053   2.146355   1.766828   0.000000
     5  H    1.084386   2.168028   1.764790   1.752972   0.000000
     6  C    2.492992   1.517357   2.765410   3.431209   2.730349
     7  N    2.475600   1.471666   2.714940   2.740732   3.417893
     8  H    2.148089   1.086469   3.053037   2.455662   2.497507
     9  H    3.291843   2.054065   3.684992   3.443726   4.144844
    10  H    2.490046   2.047666   2.663489   2.381718   3.540283
    11  O    3.100220   2.429150   3.519779   4.048630   2.853966
    12  H    2.969261   2.459647   3.630995   3.773389   2.524390
    13  O    3.312137   2.396114   3.230954   4.247604   3.699774
    14  H    6.258858   6.040296   5.450317   6.713222   7.086459
    15  O    3.379058   3.482674   2.532591   3.869461   4.210109
    16  H    6.346709   6.290633   5.469755   7.155229   6.771926
    17  C    5.631515   5.429652   4.802607   6.225462   6.361671
    18  C    4.503211   4.644817   3.563856   5.015989   5.240551
    19  C    6.640071   6.531465   5.748025   7.341635   7.209809
    20  O    5.022462   5.500343   3.974608   5.437907   5.661562
    21  H    7.454363   7.171060   6.629567   8.174047   8.038947
    22  H    5.950856   6.377066   4.899218   6.394325   6.555737
    23  H    6.158773   5.434682   5.621714   6.769963   6.931055
    24  N    5.336183   4.753065   4.730355   6.005981   6.066218
    25  H    5.459747   4.841084   4.888227   6.265757   6.041002
    26  H    7.175024   7.247510   6.202460   7.801481   7.742594
    27  Cu   3.761313   2.961811   3.437472   4.307732   4.626093
    28  Cl   5.537126   4.354494   5.490560   5.892272   6.409194
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.422983   0.000000
     8  H    2.126784   2.104332   0.000000
     9  H    2.891854   1.010637   2.235419   0.000000
    10  H    3.260376   1.010597   2.592345   1.613787   0.000000
    11  O    1.312750   3.624457   2.613002   3.985051   4.410559
    12  H    1.913615   3.832957   2.311544   4.142057   4.505616
    13  O    1.211028   2.685290   3.158300   3.146358   3.566163
    14  H    5.884997   5.146679   7.037992   5.681288   5.224477
    15  O    3.629343   2.956468   4.542975   3.836075   2.961238
    16  H    5.527490   6.068550   7.326187   6.765969   6.440575
    17  C    5.089262   4.751264   6.461734   5.371960   4.964447
    18  C    4.574768   4.110649   5.716878   4.926394   4.129711
    19  C    5.941806   6.065689   7.576957   6.713847   6.348096
    20  O    5.519314   5.103019   6.569185   5.988078   4.958810
    21  H    6.489245   6.626671   8.173477   7.156930   6.985056
    22  H    6.279004   5.947700   7.454843   6.795017   5.843294
    23  H    4.964215   4.561840   6.290934   4.818186   5.023858
    24  N    4.250381   4.038276   5.690067   4.477199   4.500849
    25  H    4.030424   4.396017   5.753873   4.836209   5.003276
    26  H    6.775374   6.771225   8.318079   7.476161   6.924572
    27  Cu   2.911812   2.030871   3.834088   2.486904   2.574638
    28  Cl   4.374794   3.171610   4.807903   2.797908   3.699505
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960043   0.000000
    13  O    2.179973   3.000368   0.000000
    14  H    7.034128   7.742691   4.974823   0.000000
    15  O    4.775688   5.293176   3.186022   2.922146   0.000000
    16  H    6.239264   7.075244   4.543443   3.057533   3.686765
    17  C    6.157662   6.906311   4.140041   1.088561   2.389448
    18  C    5.647461   6.258954   3.918791   2.083890   1.218935
    19  C    6.816543   7.634466   4.926070   2.147004   3.590362
    20  O    6.483988   7.025766   4.992970   2.798402   2.169357
    21  H    7.349821   8.217058   5.376768   2.492543   4.423813
    22  H    7.214246   7.813990   5.639260   2.726268   2.995879
    23  H    6.053133   6.852294   3.874768   2.223622   3.477507
    24  N    5.335290   6.132142   3.175597   2.077186   2.623688
    25  H    4.938973   5.814862   2.854228   2.880403   3.124411
    26  H    7.650450   8.424186   5.838327   2.466219   4.050601
    27  Cu   4.193824   4.797367   2.239855   3.369361   2.068632
    28  Cl   5.524936   6.066108   3.767628   4.433164   4.224931
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.169069   0.000000
    18  C    2.810608   1.517297   0.000000
    19  C    1.085952   1.523690   2.552478   0.000000
    20  O    3.170394   2.444908   1.302849   2.953267   0.000000
    21  H    1.764905   2.137111   3.469181   1.084230   3.983668
    22  H    2.914976   2.491164   1.906560   2.571231   0.959593
    23  H    3.443795   2.053739   3.224121   2.940127   4.395286
    24  N    2.813249   1.470451   2.404324   2.497364   3.624420
    25  H    2.481266   2.053077   2.920808   2.523204   4.055336
    26  H    1.765488   2.176950   2.867450   1.085612   2.795997
    27  Cu   4.378006   2.930185   2.805625   4.245036   4.056990
    28  Cl   5.996105   4.391436   4.770061   5.661469   6.029556
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.563489   0.000000
    23  H    2.793302   4.537816   0.000000
    24  N    2.701246   3.873056   1.009498   0.000000
    25  H    2.643244   4.261494   1.617712   1.012412   0.000000
    26  H    1.742701   2.098566   3.842409   3.438947   3.584549
    27  Cu   4.675354   4.699982   2.553254   2.024237   2.508369
    28  Cl   5.704822   6.536585   2.930976   3.202432   3.703060
                   26         27         28
    26  H    0.000000
    27  Cu   5.050409   0.000000
    28  Cl   6.516210   2.285531   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.56D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.348738   -2.098074   -1.042159
      2          6           0       -2.593020   -0.707864   -0.455078
      3          1           0       -1.297934   -2.360119   -0.986049
      4          1           0       -2.661093   -2.107078   -2.081242
      5          1           0       -2.927020   -2.849157   -0.515512
      6          6           0       -2.232223   -0.700173    1.018739
      7          7           0       -1.775156    0.308314   -1.136461
      8          1           0       -3.645859   -0.457608   -0.551613
      9          1           0       -2.267491    1.190307   -1.169333
     10          1           0       -1.625475    0.037632   -2.098559
     11          8           0       -3.060214   -1.273829    1.860561
     12          1           0       -3.872568   -1.584358    1.453947
     13          8           0       -1.200292   -0.220284    1.432760
     14          1           0        3.329386    0.478771   -0.501719
     15          8           0        0.850450   -1.024151   -0.869194
     16          1           0        3.177896   -1.306158    1.976101
     17          6           0        2.758380   -0.093243    0.227471
     18          6           0        2.029132   -1.147621   -0.584118
     19          6           0        3.703722   -0.659973    1.279506
     20          8           0        2.672849   -2.190470   -1.026284
     21          1           0        4.148140    0.160966    1.830965
     22          1           0        3.594111   -2.222325   -0.759679
     23          1           0        2.081012    1.749995    0.828712
     24          7           0        1.737725    0.801316    0.793380
     25          1           0        1.533168    0.537774    1.749246
     26          1           0        4.520753   -1.218465    0.833300
     27         29           0       -0.017744    0.734825   -0.212324
     28         17           0       -0.312723    2.999062   -0.311676
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6118165      0.4002782      0.3095442
 Leave Link  202 at Wed Jul 28 22:06:37 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1577.3248969727 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2136
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.63D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     128
 GePol: Fraction of low-weight points (<1% of avg)   =       5.99%
 GePol: Cavity surface area                          =    288.699 Ang**2
 GePol: Cavity volume                                =    302.776 Ang**3
 Leave Link  301 at Wed Jul 28 22:06:37 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.06D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.57D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 22:06:37 2021, MaxMem=  4294967296 cpu:         6.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 22:06:37 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-46066.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000106    0.000262   -0.000831 Ang=   0.10 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05103889870    
 Leave Link  401 at Wed Jul 28 22:06:40 2021, MaxMem=  4294967296 cpu:        34.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13687488.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2104.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.85D-15 for   1873    150.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2125.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.18D-12 for    943    894.
 E= -2747.58977139940    
 DIIS: error= 9.57D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58977139940     IErMin= 1 ErrMin= 9.57D-04
 ErrMax= 9.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-04 BMatP= 8.26D-04
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.57D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.480 Goal=   None    Shift=    0.000
 Gap=     0.479 Goal=   None    Shift=    0.000
 RMSDP=5.94D-04 MaxDP=7.03D-02              OVMax= 2.19D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.61D-04    CP:  1.01D+00
 E= -2747.58986773516     Delta-E=       -0.000096335765 Rises=F Damp=F
 DIIS: error= 4.34D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58986773516     IErMin= 2 ErrMin= 4.34D-05
 ErrMax= 4.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-06 BMatP= 8.26D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-01 0.103D+01
 Coeff:     -0.334D-01 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.95D-05 MaxDP=4.10D-03 DE=-9.63D-05 OVMax= 5.09D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.88D-05    CP:  1.01D+00  1.05D+00
 E= -2747.58987123015     Delta-E=       -0.000003494985 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58987123015     IErMin= 3 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 6.85D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-01 0.171D+00 0.840D+00
 Coeff:     -0.113D-01 0.171D+00 0.840D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.65D-05 MaxDP=1.50D-03 DE=-3.49D-06 OVMax= 1.56D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  1.01D+00  1.07D+00  8.36D-01
 E= -2747.58987147548     Delta-E=       -0.000000245333 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58987147548     IErMin= 4 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-07 BMatP= 1.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.269D-04-0.102D+00 0.465D+00 0.637D+00
 Coeff:     -0.269D-04-0.102D+00 0.465D+00 0.637D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=1.75D-03 DE=-2.45D-07 OVMax= 1.07D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.33D-06    CP:  1.01D+00  1.07D+00  1.08D+00  6.71D-01
 E= -2747.58987166242     Delta-E=       -0.000000186937 Rises=F Damp=F
 DIIS: error= 6.17D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58987166242     IErMin= 5 ErrMin= 6.17D-06
 ErrMax= 6.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-08 BMatP= 8.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.442D-03-0.584D-01 0.198D+00 0.314D+00 0.546D+00
 Coeff:      0.442D-03-0.584D-01 0.198D+00 0.314D+00 0.546D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.00D-06 MaxDP=3.75D-04 DE=-1.87D-07 OVMax= 6.48D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.87D-06    CP:  1.01D+00  1.07D+00  1.04D+00  7.94D-01  7.25D-01
 E= -2747.58987169415     Delta-E=       -0.000000031734 Rises=F Damp=F
 DIIS: error= 6.30D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58987169415     IErMin= 5 ErrMin= 6.17D-06
 ErrMax= 6.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-08 BMatP= 6.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-03 0.201D-01-0.110D+00-0.139D+00 0.130D+00 0.110D+01
 Coeff:      0.113D-03 0.201D-01-0.110D+00-0.139D+00 0.130D+00 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.75D-06 MaxDP=5.07D-04 DE=-3.17D-08 OVMax= 1.37D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.62D-06    CP:  1.01D+00  1.07D+00  1.10D+00  7.97D-01  1.22D+00
                    CP:  1.55D+00
 E= -2747.58987174531     Delta-E=       -0.000000051155 Rises=F Damp=F
 DIIS: error= 5.22D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58987174531     IErMin= 7 ErrMin= 5.22D-06
 ErrMax= 5.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 2.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.248D-03 0.436D-01-0.159D+00-0.241D+00-0.321D+00 0.337D+00
 Coeff-Com:  0.134D+01
 Coeff:     -0.248D-03 0.436D-01-0.159D+00-0.241D+00-0.321D+00 0.337D+00
 Coeff:      0.134D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.26D-06 MaxDP=7.51D-04 DE=-5.12D-08 OVMax= 2.08D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  1.01D+00  1.07D+00  1.11D+00  8.82D-01  1.64D+00
                    CP:  2.89D+00  2.01D+00
 E= -2747.58987180842     Delta-E=       -0.000000063112 Rises=F Damp=F
 DIIS: error= 4.23D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58987180842     IErMin= 8 ErrMin= 4.23D-06
 ErrMax= 4.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-03 0.803D-02 0.687D-02-0.155D-01-0.304D+00-0.818D+00
 Coeff-Com:  0.770D+00 0.135D+01
 Coeff:     -0.259D-03 0.803D-02 0.687D-02-0.155D-01-0.304D+00-0.818D+00
 Coeff:      0.770D+00 0.135D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.17D-06 MaxDP=1.00D-03 DE=-6.31D-08 OVMax= 2.87D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.26D-06    CP:  1.01D+00  1.08D+00  1.16D+00  9.52D-01  2.40D+00
                    CP:  3.00D+00  3.00D+00  2.35D+00
 E= -2747.58987186973     Delta-E=       -0.000000061310 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58987186973     IErMin= 9 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-09 BMatP= 1.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.929D-04-0.341D-01 0.139D+00 0.199D+00 0.136D+00-0.711D+00
 Coeff-Com: -0.805D+00 0.669D+00 0.141D+01
 Coeff:      0.929D-04-0.341D-01 0.139D+00 0.199D+00 0.136D+00-0.711D+00
 Coeff:     -0.805D+00 0.669D+00 0.141D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.82D-06 MaxDP=1.16D-03 DE=-6.13D-08 OVMax= 3.18D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.32D-06    CP:  1.01D+00  1.09D+00  1.20D+00  1.03D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.43D+00
 E= -2747.58987190250     Delta-E=       -0.000000032776 Rises=F Damp=F
 DIIS: error= 6.54D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58987190250     IErMin=10 ErrMin= 6.54D-07
 ErrMax= 6.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-10 BMatP= 5.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.934D-04-0.151D-01 0.520D-01 0.806D-01 0.121D+00-0.911D-01
 Coeff-Com: -0.493D+00-0.354D-01 0.551D+00 0.830D+00
 Coeff:      0.934D-04-0.151D-01 0.520D-01 0.806D-01 0.121D+00-0.911D-01
 Coeff:     -0.493D+00-0.354D-01 0.551D+00 0.830D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.61D-06 MaxDP=3.12D-04 DE=-3.28D-08 OVMax= 7.42D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.21D-07    CP:  1.01D+00  1.09D+00  1.22D+00  1.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.80D+00  1.37D+00
 E= -2747.58987190473     Delta-E=       -0.000000002229 Rises=F Damp=F
 DIIS: error= 4.32D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58987190473     IErMin=11 ErrMin= 4.32D-07
 ErrMax= 4.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 9.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.670D-05 0.266D-02-0.136D-01-0.176D-01 0.620D-02 0.117D+00
 Coeff-Com:  0.299D-01-0.142D+00-0.139D+00 0.226D+00 0.932D+00
 Coeff:      0.670D-05 0.266D-02-0.136D-01-0.176D-01 0.620D-02 0.117D+00
 Coeff:      0.299D-01-0.142D+00-0.139D+00 0.226D+00 0.932D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.37D-07 MaxDP=1.19D-04 DE=-2.23D-09 OVMax= 2.03D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.65D-07    CP:  1.01D+00  1.09D+00  1.22D+00  1.06D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.90D+00  1.45D+00
                    CP:  1.21D+00
 E= -2747.58987190508     Delta-E=       -0.000000000347 Rises=F Damp=F
 DIIS: error= 3.86D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58987190508     IErMin=12 ErrMin= 3.86D-07
 ErrMax= 3.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-11 BMatP= 1.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-04 0.283D-02-0.111D-01-0.161D-01-0.130D-01 0.451D-01
 Coeff-Com:  0.755D-01-0.389D-01-0.115D+00-0.405D-01 0.291D+00 0.820D+00
 Coeff:     -0.103D-04 0.283D-02-0.111D-01-0.161D-01-0.130D-01 0.451D-01
 Coeff:      0.755D-01-0.389D-01-0.115D+00-0.405D-01 0.291D+00 0.820D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=1.58D-05 DE=-3.47D-10 OVMax= 6.32D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.57D-08    CP:  1.01D+00  1.09D+00  1.22D+00  1.06D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.92D+00  1.46D+00
                    CP:  1.26D+00  1.15D+00
 E= -2747.58987190518     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 3.44D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58987190518     IErMin=13 ErrMin= 3.44D-07
 ErrMax= 3.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-11 BMatP= 7.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-05-0.392D-02 0.179D-01 0.244D-01 0.530D-02-0.125D+00
 Coeff-Com: -0.718D-01 0.139D+00 0.185D+00-0.151D+00-0.917D+00-0.572D+00
 Coeff-Com:  0.247D+01
 Coeff:      0.114D-05-0.392D-02 0.179D-01 0.244D-01 0.530D-02-0.125D+00
 Coeff:     -0.718D-01 0.139D+00 0.185D+00-0.151D+00-0.917D+00-0.572D+00
 Coeff:      0.247D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.10D-07 MaxDP=2.80D-05 DE=-9.55D-11 OVMax= 1.76D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.32D-08    CP:  1.01D+00  1.09D+00  1.22D+00  1.06D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.45D+00
                    CP:  1.28D+00  1.73D+00  3.00D+00
 E= -2747.58987190548     Delta-E=       -0.000000000305 Rises=F Damp=F
 DIIS: error= 2.18D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58987190548     IErMin=14 ErrMin= 2.18D-07
 ErrMax= 2.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 5.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.348D-02 0.138D-01 0.202D-01 0.134D-01-0.599D-01
 Coeff-Com: -0.910D-01 0.611D-01 0.141D+00 0.155D-01-0.445D+00-0.887D+00
 Coeff-Com:  0.421D+00 0.180D+01
 Coeff:      0.106D-04-0.348D-02 0.138D-01 0.202D-01 0.134D-01-0.599D-01
 Coeff:     -0.910D-01 0.611D-01 0.141D+00 0.155D-01-0.445D+00-0.887D+00
 Coeff:      0.421D+00 0.180D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.55D-07 MaxDP=5.43D-05 DE=-3.05D-10 OVMax= 2.29D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.01D+00  1.09D+00  1.21D+00  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.98D+00  1.44D+00
                    CP:  1.29D+00  2.59D+00  3.00D+00  2.68D+00
 E= -2747.58987190555     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 4.93D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58987190555     IErMin=15 ErrMin= 4.93D-08
 ErrMax= 4.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 2.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-05 0.447D-04-0.686D-03-0.620D-03 0.238D-02 0.137D-01
 Coeff-Com: -0.543D-02-0.184D-01-0.607D-02 0.354D-01 0.971D-01-0.665D-01
 Coeff-Com: -0.439D+00 0.386D+00 0.100D+01
 Coeff:      0.234D-05 0.447D-04-0.686D-03-0.620D-03 0.238D-02 0.137D-01
 Coeff:     -0.543D-02-0.184D-01-0.607D-02 0.354D-01 0.971D-01-0.665D-01
 Coeff:     -0.439D+00 0.386D+00 0.100D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.36D-08 MaxDP=8.86D-06 DE=-7.19D-11 OVMax= 5.77D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.11D-08    CP:  1.01D+00  1.09D+00  1.21D+00  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.98D+00  1.43D+00
                    CP:  1.29D+00  2.75D+00  3.00D+00  3.00D+00  1.24D+00
 E= -2747.58987190556     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 8.43D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58987190556     IErMin=16 ErrMin= 8.43D-09
 ErrMax= 8.43D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-13 BMatP= 2.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.786D-06 0.562D-03-0.243D-02-0.337D-02-0.132D-02 0.145D-01
 Coeff-Com:  0.120D-01-0.163D-01-0.237D-01 0.111D-01 0.104D+00 0.113D+00
 Coeff-Com: -0.235D+00-0.130D+00 0.387D+00 0.770D+00
 Coeff:     -0.786D-06 0.562D-03-0.243D-02-0.337D-02-0.132D-02 0.145D-01
 Coeff:      0.120D-01-0.163D-01-0.237D-01 0.111D-01 0.104D+00 0.113D+00
 Coeff:     -0.235D+00-0.130D+00 0.387D+00 0.770D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=1.52D-06 DE=-1.09D-11 OVMax= 1.00D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.90D-09    CP:  1.01D+00  1.09D+00  1.21D+00  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.99D+00  1.43D+00
                    CP:  1.29D+00  2.76D+00  3.00D+00  3.00D+00  1.28D+00
                    CP:  1.36D+00
 E= -2747.58987190559     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 5.50D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58987190559     IErMin=17 ErrMin= 5.50D-09
 ErrMax= 5.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-14 BMatP= 5.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.552D-06 0.194D-03-0.781D-03-0.110D-02-0.865D-03 0.363D-02
 Coeff-Com:  0.476D-02-0.343D-02-0.773D-02-0.221D-03 0.251D-01 0.479D-01
 Coeff-Com: -0.318D-01-0.906D-01 0.208D-01 0.267D+00 0.767D+00
 Coeff:     -0.552D-06 0.194D-03-0.781D-03-0.110D-02-0.865D-03 0.363D-02
 Coeff:      0.476D-02-0.343D-02-0.773D-02-0.221D-03 0.251D-01 0.479D-01
 Coeff:     -0.318D-01-0.906D-01 0.208D-01 0.267D+00 0.767D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.30D-09 MaxDP=7.35D-07 DE=-2.64D-11 OVMax= 1.70D-07

 Error on total polarization charges =  0.01462
 SCF Done:  E(UBHandHLYP) =  -2747.58987191     A.U. after   17 cycles
            NFock= 17  Conv=0.43D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180950105D+03 PE=-9.661712424695D+03 EE= 2.597616705711D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Wed Jul 28 22:08:56 2021, MaxMem=  4294967296 cpu:      2165.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18030319D+03


 **** Warning!!: The largest beta MO coefficient is  0.17992253D+03

 Leave Link  801 at Wed Jul 28 22:08:57 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 22:08:58 2021, MaxMem=  4294967296 cpu:        23.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 22:08:58 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 22:12:55 2021, MaxMem=  4294967296 cpu:      3761.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.83D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.78D+00 5.52D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-01 2.02D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.50D-03 6.82D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.79D-05 7.87D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.23D-07 4.00D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.62D-09 4.78D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.64D-11 5.16D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-13 3.94D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.85D-15 3.33D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.00 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 22:29:22 2021, MaxMem=  4294967296 cpu:     15748.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Wed Jul 28 22:29:31 2021, MaxMem=  4294967296 cpu:       139.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 22:29:31 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 22:32:54 2021, MaxMem=  4294967296 cpu:      3233.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.13395819D+00-3.32961184D+00-5.24209736D-01
 Polarizability= 1.69205504D+02 8.73606715D-01 1.59498566D+02
                 6.07655574D+00 2.89919453D+00 1.36308490D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001541    0.000011049    0.000017900
      2        6          -0.000005600    0.000011886    0.000014470
      3        1          -0.000000407    0.000010056    0.000016731
      4        1          -0.000006908    0.000018175    0.000014912
      5        1           0.000002076    0.000013821    0.000024221
      6        6           0.000003811   -0.000006026    0.000003893
      7        7           0.000002810    0.000020708    0.000002174
      8        1           0.000004354    0.000009146    0.000007688
      9        1          -0.000005021    0.000010748   -0.000009184
     10        1          -0.000000386    0.000014583   -0.000000104
     11        8           0.000005678   -0.000012269    0.000009934
     12        1          -0.000002883   -0.000014345    0.000019405
     13        8           0.000003858   -0.000014197   -0.000000322
     14        1          -0.000006090   -0.000008006   -0.000017649
     15        8          -0.000016032   -0.000007836    0.000005004
     16        1          -0.000010087   -0.000014626    0.000003792
     17        6           0.000007009   -0.000034931   -0.000003822
     18        6           0.000001465    0.000010944    0.000017667
     19        6          -0.000014988   -0.000023290    0.000006667
     20        8          -0.000002874    0.000012601   -0.000005382
     21        1           0.000010088   -0.000016554   -0.000016191
     22        1           0.000022863    0.000022132   -0.000026355
     23        1          -0.000003913   -0.000002725   -0.000018726
     24        7           0.000006484    0.000003180   -0.000031833
     25        1           0.000016877   -0.000014468   -0.000010519
     26        1          -0.000012384   -0.000004576    0.000015411
     27       29           0.000004111    0.000001772   -0.000014118
     28       17          -0.000005449    0.000003047   -0.000025665
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000034931 RMS     0.000013055
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 22:32:54 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000063987 RMS     0.000014031
 Search for a local minimum.
 Step number  11 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14031D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.66D-08 DEPred=-1.48D-06 R= 5.85D-02
 Trust test= 5.85D-02 RLast= 4.41D-02 DXMaxT set to 2.12D-01
 ITU= -1  1  1  0  0  0  0  1  0 -1  0
     Eigenvalues ---    0.00040   0.00232   0.00259   0.00303   0.00327
     Eigenvalues ---    0.00365   0.00586   0.01209   0.01285   0.01428
     Eigenvalues ---    0.01682   0.02996   0.03054   0.03227   0.03664
     Eigenvalues ---    0.03806   0.04084   0.04197   0.04420   0.04547
     Eigenvalues ---    0.04756   0.04773   0.04840   0.04941   0.04981
     Eigenvalues ---    0.05080   0.05525   0.05761   0.05790   0.06093
     Eigenvalues ---    0.07276   0.07396   0.08030   0.08893   0.09334
     Eigenvalues ---    0.09889   0.12311   0.12759   0.13281   0.13391
     Eigenvalues ---    0.13741   0.15074   0.16018   0.16447   0.16943
     Eigenvalues ---    0.17454   0.17942   0.18085   0.20381   0.21380
     Eigenvalues ---    0.24437   0.24732   0.25746   0.29710   0.30070
     Eigenvalues ---    0.31710   0.33279   0.34194   0.35931   0.36032
     Eigenvalues ---    0.36052   0.36241   0.36246   0.36386   0.36848
     Eigenvalues ---    0.36919   0.37095   0.47006   0.47500   0.47584
     Eigenvalues ---    0.47942   0.49824   0.51008   0.55659   0.56008
     Eigenvalues ---    0.76232   0.83342   0.90902
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-1.10424146D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -2.10D-04 SmlDif=  1.00D-05
 RMS Error=  0.8031658680D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.56928    0.39275    0.02954    0.00135    0.00707
 Iteration  1 RMS(Cart)=  0.00346718 RMS(Int)=  0.00000380
 Iteration  2 RMS(Cart)=  0.00000610 RMS(Int)=  0.00000143
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000143
 ITry= 1 IFail=0 DXMaxC= 1.43D-02 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88889  -0.00001  -0.00001   0.00001  -0.00001   2.88888
    R2        2.04929   0.00000   0.00000   0.00000  -0.00001   2.04929
    R3        2.05045   0.00000   0.00000   0.00000   0.00000   2.05045
    R4        2.04919   0.00000   0.00000   0.00000  -0.00001   2.04919
    R5        2.86739   0.00000   0.00001  -0.00001   0.00000   2.86739
    R6        2.78105   0.00000  -0.00001   0.00000  -0.00001   2.78104
    R7        2.05313   0.00001   0.00001   0.00000   0.00001   2.05314
    R8        2.48074   0.00000  -0.00003  -0.00002  -0.00005   2.48069
    R9        2.28851   0.00000   0.00002   0.00002   0.00004   2.28855
   R10        1.90983   0.00000   0.00001   0.00000   0.00001   1.90983
   R11        1.90975   0.00000   0.00000   0.00000   0.00001   1.90976
   R12        3.83779   0.00001  -0.00004  -0.00010  -0.00015   3.83764
   R13        1.81422   0.00000  -0.00001   0.00001   0.00000   1.81422
   R14        2.05708   0.00000   0.00003   0.00001   0.00003   2.05712
   R15        2.30345  -0.00001  -0.00003  -0.00002  -0.00005   2.30340
   R16        3.90915   0.00001   0.00100   0.00054   0.00154   3.91069
   R17        2.05215  -0.00001  -0.00003   0.00002  -0.00002   2.05213
   R18        2.86728  -0.00003  -0.00002   0.00004   0.00003   2.86730
   R19        2.87936   0.00000  -0.00011  -0.00002  -0.00013   2.87922
   R20        2.77875   0.00003   0.00001  -0.00001   0.00000   2.77875
   R21        2.46203  -0.00005  -0.00003   0.00004   0.00000   2.46203
   R22        2.04890   0.00000   0.00001   0.00000   0.00001   2.04891
   R23        2.05151   0.00002   0.00004   0.00000   0.00004   2.05155
   R24        1.81337  -0.00001  -0.00001   0.00000   0.00000   1.81336
   R25        1.90767   0.00001   0.00002   0.00000   0.00002   1.90769
   R26        1.91318   0.00000   0.00001   0.00001   0.00001   1.91319
   R27        3.82525   0.00001  -0.00006  -0.00013  -0.00018   3.82507
   R28        4.31903   0.00000   0.00011   0.00000   0.00011   4.31914
    A1        1.93340   0.00000   0.00000   0.00000  -0.00001   1.93340
    A2        1.90637   0.00000  -0.00003  -0.00001  -0.00004   1.90633
    A3        1.93708  -0.00001   0.00003   0.00001   0.00004   1.93712
    A4        1.90338   0.00000   0.00000   0.00001   0.00001   1.90339
    A5        1.90101   0.00000   0.00002  -0.00001   0.00001   1.90102
    A6        1.88160   0.00000  -0.00002   0.00000  -0.00002   1.88158
    A7        1.91731  -0.00001   0.00008   0.00005   0.00014   1.91745
    A8        1.94048  -0.00001  -0.00005   0.00000  -0.00004   1.94043
    A9        1.90730   0.00000   0.00000   0.00002   0.00002   1.90732
   A10        1.89028   0.00002  -0.00007  -0.00004  -0.00012   1.89016
   A11        1.89184   0.00000  -0.00001  -0.00002  -0.00003   1.89180
   A12        1.91596   0.00000   0.00005  -0.00001   0.00004   1.91600
   A13        2.06085   0.00000   0.00006   0.00003   0.00009   2.06095
   A14        2.13730   0.00000  -0.00003  -0.00003  -0.00006   2.13725
   A15        2.08447   0.00000  -0.00003   0.00000  -0.00004   2.08444
   A16        1.92509   0.00000   0.00002   0.00003   0.00005   1.92514
   A17        1.91574  -0.00002   0.00001   0.00002   0.00003   1.91577
   A18        1.99900   0.00002  -0.00002  -0.00003  -0.00005   1.99895
   A19        1.84932   0.00000  -0.00002  -0.00005  -0.00007   1.84925
   A20        1.82666  -0.00001  -0.00011   0.00004  -0.00006   1.82659
   A21        1.94045   0.00000   0.00011  -0.00001   0.00011   1.94055
   A22        1.98608   0.00000   0.00002   0.00002   0.00004   1.98611
   A23        2.00171  -0.00002  -0.00026  -0.00012  -0.00038   2.00133
   A24        1.83274   0.00001  -0.00036   0.00003  -0.00034   1.83241
   A25        1.90976  -0.00003  -0.00031   0.00012  -0.00018   1.90958
   A26        1.87782   0.00000  -0.00025   0.00001  -0.00025   1.87757
   A27        1.99220  -0.00001   0.00058  -0.00004   0.00054   1.99274
   A28        1.87025  -0.00002  -0.00015  -0.00001  -0.00016   1.87009
   A29        1.97273   0.00004   0.00040  -0.00010   0.00031   1.97304
   A30        2.11701   0.00003  -0.00015  -0.00003  -0.00018   2.11684
   A31        2.07085   0.00003   0.00016  -0.00003   0.00014   2.07099
   A32        2.09473  -0.00006  -0.00002   0.00006   0.00004   2.09477
   A33        1.94314   0.00002   0.00029  -0.00008   0.00021   1.94335
   A34        1.89944  -0.00001  -0.00014   0.00001  -0.00014   1.89930
   A35        1.89858   0.00000   0.00029  -0.00002   0.00027   1.89885
   A36        1.90060   0.00000  -0.00002   0.00002   0.00000   1.90060
   A37        1.95465  -0.00002  -0.00023   0.00004  -0.00019   1.95445
   A38        1.86512   0.00001  -0.00020   0.00004  -0.00016   1.86496
   A39        1.98956  -0.00006  -0.00026   0.00010  -0.00016   1.98939
   A40        1.92745   0.00000  -0.00012  -0.00002  -0.00014   1.92731
   A41        1.92329   0.00001   0.00004  -0.00005  -0.00002   1.92328
   A42        1.97225   0.00000  -0.00042  -0.00001  -0.00043   1.97183
   A43        1.85489   0.00000   0.00011   0.00002   0.00012   1.85502
   A44        1.92108   0.00000  -0.00007   0.00000  -0.00007   1.92101
   A45        1.86013   0.00000   0.00052   0.00007   0.00058   1.86071
   A46        1.61092   0.00001   0.00042   0.00022   0.00064   1.61156
   A47        1.64746  -0.00002  -0.00017   0.00006  -0.00011   1.64736
   A48        1.39156   0.00000  -0.00013  -0.00009  -0.00022   1.39134
   A49        2.65248   0.00000  -0.00079  -0.00142  -0.00221   2.65028
   A50        1.67195   0.00000  -0.00018   0.00003  -0.00016   1.67180
   A51        3.00248   0.00001   0.00029   0.00013   0.00042   3.00290
   A52        3.26021  -0.00003  -0.00027   0.00032   0.00005   3.26025
    D1       -1.09871   0.00000   0.00016  -0.00005   0.00011  -1.09859
    D2        0.99342   0.00001   0.00009  -0.00006   0.00003   0.99345
    D3        3.11104   0.00000   0.00013  -0.00007   0.00006   3.11110
    D4        3.08762   0.00000   0.00018  -0.00005   0.00013   3.08775
    D5       -1.10344   0.00001   0.00011  -0.00007   0.00004  -1.10340
    D6        1.01418   0.00000   0.00015  -0.00007   0.00008   1.01425
    D7        1.01539   0.00000   0.00020  -0.00005   0.00015   1.01554
    D8        3.10751   0.00001   0.00013  -0.00007   0.00007   3.10758
    D9       -1.05805   0.00000   0.00017  -0.00007   0.00010  -1.05795
   D10       -1.31472   0.00001   0.00016   0.00031   0.00047  -1.31425
   D11        1.79082   0.00000   0.00020   0.00037   0.00057   1.79139
   D12        2.84604   0.00001   0.00021   0.00030   0.00052   2.84655
   D13       -0.33160   0.00001   0.00025   0.00035   0.00061  -0.33099
   D14        0.76821   0.00000   0.00020   0.00035   0.00055   0.76876
   D15       -2.40943   0.00000   0.00024   0.00040   0.00064  -2.40879
   D16        2.56604   0.00000   0.00009  -0.00011  -0.00001   2.56602
   D17        0.53473   0.00000   0.00010  -0.00007   0.00003   0.53476
   D18       -1.66220   0.00000  -0.00004  -0.00005  -0.00009  -1.66230
   D19       -1.60904  -0.00001   0.00012  -0.00006   0.00005  -1.60898
   D20        2.64284   0.00000   0.00013  -0.00003   0.00010   2.64294
   D21        0.44591   0.00000  -0.00002  -0.00001  -0.00003   0.44588
   D22        0.45349   0.00000   0.00009  -0.00012  -0.00003   0.45346
   D23       -1.57782   0.00000   0.00010  -0.00008   0.00001  -1.57781
   D24        2.50844   0.00000  -0.00004  -0.00007  -0.00011   2.50833
   D25       -0.08902   0.00000   0.00000   0.00007   0.00007  -0.08895
   D26        3.08750   0.00001  -0.00004   0.00002  -0.00002   3.08748
   D27        1.32234  -0.00001  -0.00093  -0.00069  -0.00162   1.32071
   D28       -2.29457  -0.00001  -0.00168  -0.00208  -0.00377  -2.29834
   D29       -2.85068   0.00000  -0.00099  -0.00065  -0.00164  -2.85232
   D30       -0.18440   0.00000  -0.00174  -0.00204  -0.00378  -0.18818
   D31       -0.86166   0.00000  -0.00102  -0.00069  -0.00171  -0.86337
   D32        1.80461   0.00000  -0.00177  -0.00208  -0.00385   1.80076
   D33        0.03149  -0.00001  -0.00255   0.00023  -0.00232   0.02918
   D34       -3.07328  -0.00001  -0.00235   0.00023  -0.00213  -3.07540
   D35        3.06465  -0.00003   0.00004  -0.00015  -0.00012   3.06453
   D36       -0.19556   0.00000   0.00031  -0.00047  -0.00016  -0.19572
   D37        1.25296  -0.00001  -0.00001   0.00000  -0.00001   1.25295
   D38       -1.76937   0.00001   0.00448   0.00025   0.00472  -1.76465
   D39        1.33490   0.00001   0.00428   0.00025   0.00454   1.33944
   D40        2.42237   0.00004   0.00477   0.00010   0.00487   2.42725
   D41       -0.75654   0.00005   0.00458   0.00011   0.00468  -0.75186
   D42        0.22414   0.00001   0.00396   0.00026   0.00422   0.22836
   D43       -2.95477   0.00001   0.00376   0.00027   0.00403  -2.95074
   D44       -3.05783   0.00001   0.00115  -0.00020   0.00094  -3.05689
   D45        1.13103   0.00001   0.00116  -0.00018   0.00099   1.13202
   D46       -0.92785   0.00002   0.00156  -0.00026   0.00130  -0.92654
   D47       -1.01022   0.00000   0.00084  -0.00011   0.00073  -1.00949
   D48       -3.10454   0.00000   0.00086  -0.00008   0.00077  -3.10377
   D49        1.11977   0.00000   0.00125  -0.00016   0.00109   1.12086
   D50        1.13318   0.00000   0.00142  -0.00024   0.00118   1.13436
   D51       -0.96114   0.00000   0.00143  -0.00021   0.00123  -0.95991
   D52       -3.02002   0.00001   0.00183  -0.00029   0.00154  -3.01847
   D53       -0.56534   0.00000  -0.00349  -0.00063  -0.00411  -0.56946
   D54       -2.60937   0.00000  -0.00357  -0.00060  -0.00417  -2.61355
   D55        1.59503   0.00000  -0.00398  -0.00065  -0.00462   1.59041
   D56       -2.52832   0.00000  -0.00288  -0.00065  -0.00354  -2.53185
   D57        1.71084  -0.00001  -0.00296  -0.00063  -0.00359   1.70724
   D58       -0.36795  -0.00001  -0.00337  -0.00067  -0.00404  -0.37199
   D59        1.54506  -0.00001  -0.00379  -0.00053  -0.00432   1.54074
   D60       -0.49897  -0.00001  -0.00387  -0.00051  -0.00438  -0.50335
   D61       -2.57776  -0.00001  -0.00428  -0.00055  -0.00483  -2.58259
   D62       -3.13767   0.00002   0.00113  -0.00011   0.00102  -3.13665
   D63        0.04026   0.00002   0.00133  -0.00011   0.00121   0.04147
   D64        0.31511   0.00000   0.00186   0.00062   0.00248   0.31759
   D65       -2.33863   0.00000   0.00262   0.00206   0.00468  -2.33395
   D66        2.47898   0.00000   0.00135   0.00059   0.00194   2.48092
   D67       -0.17476   0.00000   0.00210   0.00204   0.00414  -0.17062
   D68       -1.79984   0.00000   0.00172   0.00064   0.00236  -1.79748
   D69        1.82961   0.00000   0.00247   0.00209   0.00456   1.83417
         Item               Value     Threshold  Converged?
 Maximum Force            0.000064     0.000450     YES
 RMS     Force            0.000014     0.000300     YES
 Maximum Displacement     0.014318     0.001800     NO 
 RMS     Displacement     0.003468     0.001200     NO 
 Predicted change in Energy=-4.634574D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 22:32:54 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.319955   -2.132594    1.076183
      2          6           0        2.587851   -0.753042    0.474453
      3          1           0        1.266668   -2.382444    1.011673
      4          1           0        2.620754   -2.132188    2.118707
      5          1           0        2.894649   -2.897344    0.565527
      6          6           0        2.243275   -0.759395   -1.003246
      7          7           0        1.775206    0.281591    1.133948
      8          1           0        3.642597   -0.514495    0.579485
      9          1           0        2.277984    1.157868    1.161271
     10          1           0        1.611686    0.024988    2.097653
     11          8           0        3.072829   -1.354147   -1.828688
     12          1           0        3.876636   -1.669954   -1.409356
     13          8           0        1.222208   -0.271533   -1.434588
     14          1           0       -3.316028    0.508086    0.442599
     15          8           0       -0.863886   -1.023898    0.850888
     16          1           0       -3.171146   -1.305166   -2.014884
     17          6           0       -2.747513   -0.079824   -0.275842
     18          6           0       -2.040556   -1.135864    0.553148
     19          6           0       -3.692548   -0.643302   -1.329794
     20          8           0       -2.701944   -2.166996    0.996716
     21          1           0       -4.119387    0.178339   -1.893956
     22          1           0       -3.620101   -2.190472    0.718779
     23          1           0       -2.039564    1.746405   -0.893242
     24          7           0       -1.709068    0.793914   -0.841921
     25          1           0       -1.497561    0.515229   -1.791969
     26          1           0       -4.522076   -1.183824   -0.884465
     27         29           0        0.033584    0.717859    0.184977
     28         17           0        0.351624    2.979724    0.267028
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528728   0.000000
     3  H    1.084435   2.165429   0.000000
     4  H    1.085052   2.146322   1.766834   0.000000
     5  H    1.084382   2.168052   1.764791   1.752955   0.000000
     6  C    2.493106   1.517356   2.765492   3.431274   2.730597
     7  N    2.475556   1.471663   2.714893   2.740627   3.417877
     8  H    2.148100   1.086474   3.053041   2.455666   2.497516
     9  H    3.291829   2.054097   3.684962   3.443638   4.144868
    10  H    2.490021   2.047683   2.663478   2.381610   3.540257
    11  O    3.100173   2.429195   3.519554   4.048660   2.854027
    12  H    2.969039   2.459763   3.630559   3.773345   2.524074
    13  O    3.312486   2.396095   3.231426   4.247808   3.700324
    14  H    6.256111   6.037156   5.447946   6.710124   7.084107
    15  O    3.378877   3.482751   2.531948   3.870192   4.209253
    16  H    6.355432   6.298229   5.478574   7.163564   6.781402
    17  C    5.632146   5.429758   4.803478   6.226103   6.362413
    18  C    4.503453   4.644879   3.563978   5.017116   5.240153
    19  C    6.645067   6.535348   5.753339   7.346205   7.215546
    20  O    5.022645   5.500360   3.974484   5.439778   5.660493
    21  H    7.458369   7.173833   6.633994   8.177378   8.043978
    22  H    5.951080   6.376878   4.899301   6.396207   6.554778
    23  H    6.158788   5.434225   5.622034   6.770073   6.931007
    24  N    5.336346   4.752833   4.730757   6.006226   6.066341
    25  H    5.459917   4.841051   4.888546   6.265998   6.041105
    26  H    7.180369   7.251434   6.208187   7.806309   7.748963
    27  Cu   3.761226   2.961693   3.437412   4.307613   4.626035
    28  Cl   5.537585   4.356292   5.490414   5.891461   6.410616
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.422878   0.000000
     8  H    2.126762   2.104361   0.000000
     9  H    2.891753   1.010640   2.235496   0.000000
    10  H    3.260327   1.010600   2.592388   1.613748   0.000000
    11  O    1.312724   3.624455   2.613226   3.985204   4.410567
    12  H    1.913612   3.833136   2.312001   4.142510   4.505767
    13  O    1.211050   2.684982   3.158133   3.145844   3.565998
    14  H    5.882417   5.142949   7.034691   5.677295   5.220628
    15  O    3.627977   2.957909   4.543296   3.837680   2.963620
    16  H    5.535090   6.074482   7.333690   6.771079   6.446530
    17  C    5.089096   4.751117   6.461736   5.371480   4.964583
    18  C    4.573325   4.111757   5.717082   4.927556   4.131821
    19  C    5.945932   6.068096   7.580653   6.715421   6.350505
    20  O    5.516917   5.104829   6.569478   5.990115   4.962284
    21  H    6.492779   6.627600   8.175961   7.156832   6.985819
    22  H    6.276347   5.949184   7.454870   6.796660   5.846465
    23  H    4.963249   4.561540   6.290274   4.817533   5.023979
    24  N    4.249683   4.038155   5.689697   4.476809   4.501083
    25  H    4.029963   4.396200   5.753725   4.836254   5.003690
    26  H    6.779692   6.773270   8.321841   7.477257   6.926564
    27  Cu   2.911510   2.030793   3.833968   2.486783   2.574647
    28  Cl   4.378693   3.171444   4.810167   2.798159   3.697217
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960042   0.000000
    13  O    2.179946   3.000368   0.000000
    14  H    7.031653   7.740027   4.972648   0.000000
    15  O    4.773564   5.291374   3.184531   2.920047   0.000000
    16  H    6.246942   7.083147   4.550461   3.057466   3.689879
    17  C    6.157240   6.905992   4.139823   1.088580   2.389319
    18  C    5.645130   6.256983   3.917115   2.083656   1.218909
    19  C    6.820888   7.638907   4.929911   2.146821   3.591874
    20  O    6.480095   7.022389   4.990289   2.800038   2.169423
    21  H    7.353961   8.221157   5.380153   2.492711   4.424684
    22  H    7.210016   7.810312   5.636246   2.729643   2.995842
    23  H    6.051862   6.851227   3.873537   2.224245   3.478331
    24  N    5.334267   6.131290   3.174714   2.077020   2.623809
    25  H    4.938054   5.814071   2.853745   2.881001   3.123323
    26  H    7.655269   8.429128   5.842235   2.465403   4.052084
    27  Cu   4.193455   4.797145   2.239356   3.366047   2.069446
    28  Cl   5.529866   6.070871   3.771483   4.426228   4.224612
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.169146   0.000000
    18  C    2.810994   1.517311   0.000000
    19  C    1.085943   1.523619   2.552875   0.000000
    20  O    3.167435   2.444948   1.302851   2.952219   0.000000
    21  H    1.764815   2.137049   3.469436   1.084234   3.983181
    22  H    2.908306   2.491087   1.906461   2.568197   0.959590
    23  H    3.442476   2.053653   3.224829   2.938305   4.396067
    24  N    2.814187   1.470453   2.404193   2.497560   3.624001
    25  H    2.482824   2.053073   2.918994   2.524633   4.052362
    26  H    1.765668   2.176766   2.868270   1.085632   2.796132
    27  Cu   4.382044   2.929702   2.806046   4.246334   4.057638
    28  Cl   5.998109   4.388644   4.768905   5.659637   6.028719
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.561873   0.000000
    23  H    2.790327   4.538250   0.000000
    24  N    2.700990   3.872259   1.009506   0.000000
    25  H    2.645349   4.257916   1.617798   1.012418   0.000000
    26  H    1.742618   2.096972   3.840467   3.438935   3.585810
    27  Cu   4.675491   4.700292   2.553117   2.024139   2.508741
    28  Cl   5.701540   6.535259   2.930032   3.202185   3.705765
                   26         27         28
    26  H    0.000000
    27  Cu   5.051153   0.000000
    28  Cl   6.512605   2.285589   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.47D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.352655   -2.092925   -1.045775
      2          6           0       -2.594861   -0.703983   -0.454856
      3          1           0       -1.302111   -2.356322   -0.991190
      4          1           0       -2.665848   -2.098796   -2.084627
      5          1           0       -2.931394   -2.844744   -0.520691
      6          6           0       -2.232782   -0.700334    1.018661
      7          7           0       -1.776374    0.312993   -1.134290
      8          1           0       -3.647499   -0.452270   -0.549828
      9          1           0       -2.267670    1.195664   -1.164504
     10          1           0       -1.627821    0.044661   -2.097224
     11          8           0       -3.060307   -1.275616    1.859790
     12          1           0       -3.873218   -1.584684    1.453179
     13          8           0       -1.200200   -0.222049    1.432982
     14          1           0        3.325327    0.477570   -0.505410
     15          8           0        0.848201   -1.025139   -0.869265
     16          1           0        3.185542   -1.309101    1.971759
     17          6           0        2.757613   -0.095457    0.225580
     18          6           0        2.026739   -1.150024   -0.584324
     19          6           0        3.707539   -0.661164    1.273927
     20          8           0        2.668924   -2.194340   -1.025256
     21          1           0        4.152041    0.160194    1.824702
     22          1           0        3.589938   -2.227453   -0.757955
     23          1           0        2.081590    1.746197    0.832862
     24          7           0        1.737787    0.797793    0.795046
     25          1           0        1.533928    0.531425    1.750285
     26          1           0        4.524382   -1.217226    0.824305
     27         29           0       -0.017863    0.735095   -0.210390
     28         17           0       -0.306561    3.000123   -0.311467
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6117942      0.4002971      0.3094435
 Leave Link  202 at Wed Jul 28 22:32:55 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1577.2889204769 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2132
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.82D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     122
 GePol: Fraction of low-weight points (<1% of avg)   =       5.72%
 GePol: Cavity surface area                          =    288.711 Ang**2
 GePol: Cavity volume                                =    302.807 Ang**3
 Leave Link  301 at Wed Jul 28 22:32:55 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.07D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.57D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 22:32:55 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 22:32:55 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-46066.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000419   -0.000200    0.000546 Ang=  -0.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Wed Jul 28 22:32:58 2021, MaxMem=  4294967296 cpu:        35.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13636272.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.00D-15 for   2092.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.58D-15 for   1871   1769.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2122.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.61D-14 for   1898   1895.
 E= -2747.58985076022    
 DIIS: error= 4.58D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58985076022     IErMin= 1 ErrMin= 4.58D-04
 ErrMax= 4.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 2.15D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.58D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.480 Goal=   None    Shift=    0.000
 Gap=     0.479 Goal=   None    Shift=    0.000
 RMSDP=3.89D-04 MaxDP=4.05D-02              OVMax= 9.29D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.92D-04    CP:  9.96D-01
 E= -2747.58987307713     Delta-E=       -0.000022316910 Rises=F Damp=F
 DIIS: error= 1.79D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58987307713     IErMin= 2 ErrMin= 1.79D-05
 ErrMax= 1.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 2.15D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-01 0.103D+01
 Coeff:     -0.287D-01 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.19D-05 MaxDP=2.80D-03 DE=-2.23D-05 OVMax= 2.19D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.66D-05    CP:  9.96D-01  1.05D+00
 E= -2747.58987391879     Delta-E=       -0.000000841663 Rises=F Damp=F
 DIIS: error= 5.47D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58987391879     IErMin= 3 ErrMin= 5.47D-06
 ErrMax= 5.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 1.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-01 0.187D+00 0.823D+00
 Coeff:     -0.104D-01 0.187D+00 0.823D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.21D-03 DE=-8.42D-07 OVMax= 7.45D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.37D-06    CP:  9.96D-01  1.08D+00  7.03D-01
 E= -2747.58987399117     Delta-E=       -0.000000072385 Rises=F Damp=F
 DIIS: error= 6.55D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58987399117     IErMin= 3 ErrMin= 5.47D-06
 ErrMax= 6.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 3.30D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-03-0.106D+00 0.474D+00 0.632D+00
 Coeff:     -0.139D-03-0.106D+00 0.474D+00 0.632D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.78D-06 MaxDP=1.27D-03 DE=-7.24D-08 OVMax= 6.17D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.34D-06    CP:  9.96D-01  1.07D+00  1.04D+00  5.52D-01
 E= -2747.58987404411     Delta-E=       -0.000000052941 Rises=F Damp=F
 DIIS: error= 4.12D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58987404411     IErMin= 5 ErrMin= 4.12D-06
 ErrMax= 4.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 2.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.495D-03-0.666D-01 0.205D+00 0.330D+00 0.531D+00
 Coeff:      0.495D-03-0.666D-01 0.205D+00 0.330D+00 0.531D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.92D-06 MaxDP=2.64D-04 DE=-5.29D-08 OVMax= 3.31D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  9.96D-01  1.07D+00  9.85D-01  7.19D-01  8.60D-01
 E= -2747.58987405699     Delta-E=       -0.000000012878 Rises=F Damp=F
 DIIS: error= 4.21D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58987405699     IErMin= 5 ErrMin= 4.12D-06
 ErrMax= 4.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 2.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.749D-04 0.368D-01-0.174D+00-0.225D+00 0.232D-01 0.134D+01
 Coeff:      0.749D-04 0.368D-01-0.174D+00-0.225D+00 0.232D-01 0.134D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.86D-06 MaxDP=3.56D-04 DE=-1.29D-08 OVMax= 8.40D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  9.96D-01  1.07D+00  1.06D+00  7.05D-01  1.45D+00
                    CP:  2.06D+00
 E= -2747.58987408198     Delta-E=       -0.000000024990 Rises=F Damp=F
 DIIS: error= 3.42D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58987408198     IErMin= 7 ErrMin= 3.42D-06
 ErrMax= 3.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-09 BMatP= 1.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-03 0.550D-01-0.177D+00-0.272D+00-0.389D+00 0.252D+00
 Coeff-Com:  0.153D+01
 Coeff:     -0.344D-03 0.550D-01-0.177D+00-0.272D+00-0.389D+00 0.252D+00
 Coeff:      0.153D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.16D-06 MaxDP=5.99D-04 DE=-2.50D-08 OVMax= 1.30D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.28D-06    CP:  9.96D-01  1.08D+00  1.11D+00  7.66D-01  2.21D+00
                    CP:  3.00D+00  2.17D+00
 E= -2747.58987411152     Delta-E=       -0.000000029540 Rises=F Damp=F
 DIIS: error= 2.50D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58987411152     IErMin= 8 ErrMin= 2.50D-06
 ErrMax= 2.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 7.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-03-0.681D-02 0.698D-01 0.728D-01-0.186D+00-0.104D+01
 Coeff-Com:  0.629D+00 0.146D+01
 Coeff:     -0.220D-03-0.681D-02 0.698D-01 0.728D-01-0.186D+00-0.104D+01
 Coeff:      0.629D+00 0.146D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.81D-06 MaxDP=7.83D-04 DE=-2.95D-08 OVMax= 1.64D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  9.96D-01  1.09D+00  1.18D+00  8.07D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58987413519     Delta-E=       -0.000000023668 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58987413519     IErMin= 9 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 4.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-03-0.421D-01 0.159D+00 0.226D+00 0.171D+00-0.758D+00
 Coeff-Com: -0.728D+00 0.833D+00 0.114D+01
 Coeff:      0.121D-03-0.421D-01 0.159D+00 0.226D+00 0.171D+00-0.758D+00
 Coeff:     -0.728D+00 0.833D+00 0.114D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.54D-06 MaxDP=6.55D-04 DE=-2.37D-08 OVMax= 1.40D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.59D-06    CP:  9.96D-01  1.09D+00  1.24D+00  8.33D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.69D+00
 E= -2747.58987414367     Delta-E=       -0.000000008481 Rises=F Damp=F
 DIIS: error= 3.50D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58987414367     IErMin=10 ErrMin= 3.50D-07
 ErrMax= 3.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 1.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.922D-04-0.161D-01 0.514D-01 0.786D-01 0.106D+00-0.110D+00
 Coeff-Com: -0.420D+00 0.648D-01 0.461D+00 0.784D+00
 Coeff:      0.922D-04-0.161D-01 0.514D-01 0.786D-01 0.106D+00-0.110D+00
 Coeff:     -0.420D+00 0.648D-01 0.461D+00 0.784D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=1.51D-04 DE=-8.48D-09 OVMax= 3.14D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  9.96D-01  1.10D+00  1.26D+00  8.40D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.22D+00
 E= -2747.58987414417     Delta-E=       -0.000000000501 Rises=F Damp=F
 DIIS: error= 2.35D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58987414417     IErMin=11 ErrMin= 2.35D-07
 ErrMax= 2.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 2.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.526D-05 0.331D-02-0.157D-01-0.200D-01-0.128D-02 0.119D+00
 Coeff-Com:  0.139D-01-0.148D+00-0.893D-01 0.251D+00 0.886D+00
 Coeff:      0.526D-05 0.331D-02-0.157D-01-0.200D-01-0.128D-02 0.119D+00
 Coeff:      0.139D-01-0.148D+00-0.893D-01 0.251D+00 0.886D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.53D-07 MaxDP=6.23D-05 DE=-5.01D-10 OVMax= 9.70D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.84D-08    CP:  9.96D-01  1.10D+00  1.26D+00  8.49D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.28D+00
                    CP:  1.58D+00
 E= -2747.58987414430     Delta-E=       -0.000000000124 Rises=F Damp=F
 DIIS: error= 2.29D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58987414430     IErMin=12 ErrMin= 2.29D-07
 ErrMax= 2.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 6.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-04 0.328D-02-0.118D-01-0.169D-01-0.156D-01 0.457D-01
 Coeff-Com:  0.659D-01-0.462D-01-0.918D-01-0.509D-01 0.237D+00 0.882D+00
 Coeff:     -0.123D-04 0.328D-02-0.118D-01-0.169D-01-0.156D-01 0.457D-01
 Coeff:      0.659D-01-0.462D-01-0.918D-01-0.509D-01 0.237D+00 0.882D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.59D-08 MaxDP=9.20D-06 DE=-1.24D-10 OVMax= 4.29D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.25D-08    CP:  9.96D-01  1.10D+00  1.25D+00  8.52D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.79D+00  1.26D+00
 E= -2747.58987414435     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 2.06D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58987414435     IErMin=13 ErrMin= 2.06D-07
 ErrMax= 2.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 2.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-05-0.511D-02 0.221D-01 0.292D-01 0.124D-01-0.146D+00
 Coeff-Com: -0.524D-01 0.175D+00 0.141D+00-0.223D+00-0.101D+01-0.536D+00
 Coeff-Com:  0.260D+01
 Coeff:      0.160D-05-0.511D-02 0.221D-01 0.292D-01 0.124D-01-0.146D+00
 Coeff:     -0.524D-01 0.175D+00 0.141D+00-0.223D+00-0.101D+01-0.536D+00
 Coeff:      0.260D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.56D-07 MaxDP=2.38D-05 DE=-5.00D-11 OVMax= 1.29D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.18D-08    CP:  9.96D-01  1.10D+00  1.25D+00  8.60D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  2.04D+00  1.97D+00  3.00D+00
 E= -2747.58987414442     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58987414442     IErMin=14 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-12 BMatP= 1.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04-0.387D-02 0.144D-01 0.204D-01 0.161D-01-0.650D-01
 Coeff-Com: -0.703D-01 0.732D-01 0.107D+00-0.347D-02-0.422D+00-0.848D+00
 Coeff-Com:  0.553D+00 0.163D+01
 Coeff:      0.110D-04-0.387D-02 0.144D-01 0.204D-01 0.161D-01-0.650D-01
 Coeff:     -0.703D-01 0.732D-01 0.107D+00-0.347D-02-0.422D+00-0.848D+00
 Coeff:      0.553D+00 0.163D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.11D-07 MaxDP=3.72D-05 DE=-7.46D-11 OVMax= 1.40D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.05D-08    CP:  9.96D-01  1.10D+00  1.25D+00  8.70D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.31D+00
                    CP:  2.25D+00  2.67D+00  3.00D+00  2.67D+00
 E= -2747.58987414448     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 2.33D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58987414448     IErMin=15 ErrMin= 2.33D-08
 ErrMax= 2.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-13 BMatP= 7.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-05-0.225D-03 0.305D-03 0.624D-03 0.353D-02 0.739D-02
 Coeff-Com: -0.122D-01-0.116D-01 0.765D-02 0.408D-01 0.596D-01-0.147D+00
 Coeff-Com: -0.319D+00 0.483D+00 0.887D+00
 Coeff:      0.313D-05-0.225D-03 0.305D-03 0.624D-03 0.353D-02 0.739D-02
 Coeff:     -0.122D-01-0.116D-01 0.765D-02 0.408D-01 0.596D-01-0.147D+00
 Coeff:     -0.319D+00 0.483D+00 0.887D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.63D-08 MaxDP=5.78D-06 DE=-5.82D-11 OVMax= 2.89D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.73D-09    CP:  9.96D-01  1.10D+00  1.25D+00  8.72D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.31D+00
                    CP:  2.28D+00  2.80D+00  3.00D+00  3.00D+00  1.21D+00
 E= -2747.58987414439     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 7.68D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58987414448     IErMin=16 ErrMin= 7.68D-09
 ErrMax= 7.68D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 9.89D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.644D-06 0.666D-03-0.274D-02-0.384D-02-0.124D-02 0.163D-01
 Coeff-Com:  0.813D-02-0.204D-01-0.173D-01 0.210D-01 0.113D+00 0.960D-01
 Coeff-Com: -0.272D+00-0.777D-01 0.433D+00 0.707D+00
 Coeff:     -0.644D-06 0.666D-03-0.274D-02-0.384D-02-0.124D-02 0.163D-01
 Coeff:      0.813D-02-0.204D-01-0.173D-01 0.210D-01 0.113D+00 0.960D-01
 Coeff:     -0.272D+00-0.777D-01 0.433D+00 0.707D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.57D-09 MaxDP=7.68D-07 DE= 8.46D-11 OVMax= 6.33D-07

 Error on total polarization charges =  0.01462
 SCF Done:  E(UBHandHLYP) =  -2747.58987414     A.U. after   16 cycles
            NFock= 16  Conv=0.96D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180987097D+03 PE=-9.661638378419D+03 EE= 2.597578596701D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Wed Jul 28 22:35:09 2021, MaxMem=  4294967296 cpu:      2070.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18114744D+03


 **** Warning!!: The largest beta MO coefficient is  0.18073614D+03

 Leave Link  801 at Wed Jul 28 22:35:09 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 22:35:10 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 22:35:10 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 22:39:09 2021, MaxMem=  4294967296 cpu:      3790.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.83D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.78D+00 5.51D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.19D-01 2.02D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.51D-03 6.82D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.81D-05 6.17D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-07 4.01D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.63D-09 4.81D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.65D-11 5.19D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-13 3.95D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.76D-15 3.78D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D-16 1.91D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.01 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 22:55:56 2021, MaxMem=  4294967296 cpu:     16000.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Wed Jul 28 22:56:05 2021, MaxMem=  4294967296 cpu:       132.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 22:56:05 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 22:59:26 2021, MaxMem=  4294967296 cpu:      3205.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.12142147D+00-3.32741579D+00-5.20872531D-01
 Polarizability= 1.69228453D+02 9.06296768D-01 1.59514597D+02
                 6.08802762D+00 2.86608609D+00 1.36290983D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002183    0.000011114    0.000016717
      2        6           0.000001175    0.000002992    0.000002914
      3        1          -0.000000691    0.000008840    0.000016549
      4        1          -0.000001367    0.000018958    0.000019029
      5        1           0.000000198    0.000004176    0.000023850
      6        6           0.000002059   -0.000004425    0.000007847
      7        7          -0.000005308    0.000005585   -0.000004451
      8        1          -0.000003924    0.000008013    0.000008419
      9        1          -0.000003607    0.000011951   -0.000006466
     10        1          -0.000007844    0.000019092    0.000000195
     11        8           0.000004156   -0.000008784    0.000014626
     12        1           0.000007160   -0.000002401    0.000016960
     13        8           0.000002593   -0.000006828    0.000001488
     14        1          -0.000001582    0.000001957   -0.000013458
     15        8           0.000002128    0.000006331    0.000000416
     16        1           0.000006340   -0.000019039   -0.000001504
     17        6          -0.000000413   -0.000003039   -0.000009293
     18        6          -0.000002780    0.000002892   -0.000001055
     19        6           0.000001432   -0.000013437   -0.000011344
     20        8          -0.000001789    0.000005132    0.000007598
     21        1           0.000002660   -0.000019279   -0.000014168
     22        1           0.000001798    0.000008416    0.000007182
     23        1          -0.000000151   -0.000008005   -0.000021725
     24        7          -0.000000926   -0.000008133   -0.000010596
     25        1           0.000004400   -0.000013557   -0.000010151
     26        1           0.000001555   -0.000013528   -0.000006693
     27       29          -0.000001307    0.000002099   -0.000007545
     28       17          -0.000003780    0.000002907   -0.000025341
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000025341 RMS     0.000009493
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 22:59:27 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000008207 RMS     0.000002826
 Search for a local minimum.
 Step number  12 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28259D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.24D-06 DEPred=-4.63D-07 R= 4.83D+00
 TightC=F SS=  1.41D+00  RLast= 2.11D-02 DXNew= 3.5676D-01 6.3172D-02
 Trust test= 4.83D+00 RLast= 2.11D-02 DXMaxT set to 2.12D-01
 ITU=  1 -1  1  1  0  0  0  0  1  0 -1  0
     Eigenvalues ---    0.00045   0.00231   0.00252   0.00299   0.00317
     Eigenvalues ---    0.00366   0.00587   0.01193   0.01293   0.01419
     Eigenvalues ---    0.01683   0.02994   0.03042   0.03231   0.03647
     Eigenvalues ---    0.03801   0.04079   0.04185   0.04405   0.04544
     Eigenvalues ---    0.04752   0.04769   0.04843   0.04941   0.04974
     Eigenvalues ---    0.05078   0.05511   0.05765   0.05789   0.06090
     Eigenvalues ---    0.07274   0.07384   0.08027   0.08872   0.09326
     Eigenvalues ---    0.09879   0.12308   0.12782   0.13280   0.13402
     Eigenvalues ---    0.13721   0.15047   0.16021   0.16424   0.16987
     Eigenvalues ---    0.17401   0.17937   0.18099   0.20365   0.21391
     Eigenvalues ---    0.24435   0.24717   0.25657   0.29693   0.30067
     Eigenvalues ---    0.31719   0.33184   0.34178   0.35919   0.36039
     Eigenvalues ---    0.36064   0.36243   0.36249   0.36390   0.36849
     Eigenvalues ---    0.36922   0.37096   0.47013   0.47498   0.47584
     Eigenvalues ---    0.47937   0.49805   0.51017   0.55645   0.56011
     Eigenvalues ---    0.76129   0.83349   0.90884
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-5.54167227D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.47D-04 SmlDif=  1.00D-05
 RMS Error=  0.2285002226D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.55924    0.30143    0.14580   -0.00529   -0.00119
 Iteration  1 RMS(Cart)=  0.00066664 RMS(Int)=  0.00000036
 Iteration  2 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000035
 ITry= 1 IFail=0 DXMaxC= 2.88D-03 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88888   0.00000   0.00000   0.00000   0.00000   2.88888
    R2        2.04929   0.00000   0.00000   0.00000   0.00000   2.04929
    R3        2.05045   0.00000   0.00000   0.00000   0.00000   2.05045
    R4        2.04919   0.00000   0.00000   0.00000   0.00000   2.04919
    R5        2.86739   0.00000   0.00000  -0.00001  -0.00001   2.86738
    R6        2.78104   0.00000   0.00000   0.00000   0.00000   2.78104
    R7        2.05314   0.00000   0.00000   0.00000   0.00000   2.05313
    R8        2.48069   0.00000   0.00001  -0.00001   0.00000   2.48069
    R9        2.28855   0.00000  -0.00001   0.00001   0.00000   2.28855
   R10        1.90983   0.00000   0.00000   0.00000   0.00000   1.90983
   R11        1.90976   0.00000   0.00000   0.00000   0.00000   1.90976
   R12        3.83764   0.00000   0.00004  -0.00004   0.00000   3.83764
   R13        1.81422   0.00000   0.00000   0.00000   0.00000   1.81422
   R14        2.05712   0.00000   0.00000   0.00000   0.00000   2.05711
   R15        2.30340   0.00000   0.00001   0.00000   0.00000   2.30341
   R16        3.91069   0.00000  -0.00028   0.00013  -0.00015   3.91054
   R17        2.05213   0.00000   0.00000   0.00000   0.00000   2.05214
   R18        2.86730   0.00000  -0.00003   0.00001  -0.00002   2.86728
   R19        2.87922   0.00001   0.00003   0.00000   0.00004   2.87926
   R20        2.77875   0.00000   0.00000   0.00000   0.00000   2.77875
   R21        2.46203   0.00000  -0.00001   0.00001  -0.00001   2.46203
   R22        2.04891   0.00000   0.00000   0.00000   0.00000   2.04890
   R23        2.05155   0.00000   0.00000   0.00000   0.00000   2.05155
   R24        1.81336   0.00000  -0.00001   0.00000  -0.00001   1.81336
   R25        1.90769   0.00000   0.00000   0.00000   0.00000   1.90769
   R26        1.91319   0.00000  -0.00001   0.00000   0.00000   1.91319
   R27        3.82507   0.00000   0.00007  -0.00004   0.00003   3.82510
   R28        4.31914   0.00000  -0.00002   0.00001  -0.00001   4.31913
    A1        1.93340   0.00000   0.00000   0.00000   0.00000   1.93340
    A2        1.90633   0.00000   0.00002  -0.00001   0.00001   1.90634
    A3        1.93712   0.00000  -0.00002   0.00001  -0.00001   1.93711
    A4        1.90339   0.00000   0.00000   0.00000   0.00000   1.90339
    A5        1.90102   0.00000   0.00000   0.00000  -0.00001   1.90101
    A6        1.88158   0.00000   0.00001   0.00000   0.00001   1.88159
    A7        1.91745   0.00001  -0.00005   0.00001  -0.00004   1.91741
    A8        1.94043   0.00000   0.00001   0.00000   0.00001   1.94044
    A9        1.90732   0.00000   0.00000   0.00000   0.00000   1.90732
   A10        1.89016  -0.00001   0.00003  -0.00001   0.00001   1.89017
   A11        1.89180   0.00000   0.00002   0.00000   0.00002   1.89183
   A12        1.91600   0.00000   0.00000   0.00000  -0.00001   1.91599
   A13        2.06095   0.00000  -0.00001   0.00000  -0.00001   2.06093
   A14        2.13725   0.00000   0.00000  -0.00001   0.00000   2.13725
   A15        2.08444   0.00000   0.00000   0.00001   0.00001   2.08445
   A16        1.92514   0.00000  -0.00001   0.00001   0.00000   1.92514
   A17        1.91577   0.00001  -0.00001   0.00001   0.00000   1.91577
   A18        1.99895   0.00000   0.00000  -0.00002  -0.00001   1.99893
   A19        1.84925   0.00000   0.00002  -0.00001   0.00001   1.84926
   A20        1.82659   0.00000   0.00002   0.00004   0.00006   1.82665
   A21        1.94055   0.00000  -0.00002  -0.00003  -0.00005   1.94050
   A22        1.98611   0.00000   0.00000  -0.00001  -0.00001   1.98610
   A23        2.00133   0.00000   0.00004  -0.00005  -0.00001   2.00132
   A24        1.83241   0.00000   0.00005   0.00001   0.00006   1.83246
   A25        1.90958   0.00000   0.00001   0.00001   0.00002   1.90960
   A26        1.87757   0.00000   0.00003  -0.00001   0.00002   1.87759
   A27        1.99274   0.00000  -0.00009  -0.00001  -0.00011   1.99263
   A28        1.87009   0.00000   0.00002   0.00000   0.00002   1.87011
   A29        1.97304   0.00000   0.00000   0.00000   0.00000   1.97303
   A30        2.11684   0.00000   0.00006   0.00000   0.00005   2.11689
   A31        2.07099   0.00000   0.00000   0.00000   0.00001   2.07099
   A32        2.09477   0.00000  -0.00006   0.00000  -0.00006   2.09471
   A33        1.94335   0.00000  -0.00002  -0.00001  -0.00003   1.94332
   A34        1.89930   0.00000   0.00001   0.00000   0.00002   1.89932
   A35        1.89885   0.00000  -0.00003   0.00000  -0.00003   1.89882
   A36        1.90060   0.00000   0.00000   0.00001   0.00001   1.90061
   A37        1.95445   0.00000   0.00002   0.00000   0.00002   1.95447
   A38        1.86496   0.00000   0.00002   0.00000   0.00002   1.86498
   A39        1.98939  -0.00001  -0.00007   0.00001  -0.00006   1.98934
   A40        1.92731   0.00000   0.00002  -0.00001   0.00001   1.92732
   A41        1.92328   0.00000   0.00001   0.00000   0.00002   1.92329
   A42        1.97183   0.00000   0.00003  -0.00001   0.00002   1.97184
   A43        1.85502   0.00000  -0.00001   0.00001   0.00000   1.85501
   A44        1.92101   0.00000   0.00003   0.00000   0.00003   1.92104
   A45        1.86071   0.00000  -0.00009   0.00001  -0.00008   1.86063
   A46        1.61156   0.00000  -0.00016   0.00002  -0.00013   1.61142
   A47        1.64736   0.00000   0.00001   0.00005   0.00006   1.64742
   A48        1.39134   0.00000   0.00004  -0.00002   0.00002   1.39136
   A49        2.65028   0.00000   0.00049  -0.00052  -0.00003   2.65024
   A50        1.67180   0.00000   0.00004   0.00003   0.00007   1.67186
   A51        3.00290   0.00000  -0.00012   0.00001  -0.00011   3.00279
   A52        3.26025   0.00000  -0.00007   0.00013   0.00005   3.26031
    D1       -1.09859   0.00000   0.00004  -0.00009  -0.00005  -1.09864
    D2        0.99345   0.00000   0.00004  -0.00009  -0.00005   0.99340
    D3        3.11110   0.00000   0.00004  -0.00009  -0.00005   3.11105
    D4        3.08775   0.00000   0.00003  -0.00009  -0.00006   3.08769
    D5       -1.10340   0.00000   0.00003  -0.00009  -0.00006  -1.10346
    D6        1.01425   0.00000   0.00003  -0.00009  -0.00006   1.01419
    D7        1.01554   0.00000   0.00002  -0.00009  -0.00007   1.01547
    D8        3.10758   0.00000   0.00003  -0.00010  -0.00007   3.10751
    D9       -1.05795   0.00000   0.00003  -0.00010  -0.00007  -1.05802
   D10       -1.31425   0.00000  -0.00016   0.00000  -0.00016  -1.31441
   D11        1.79139   0.00000  -0.00019   0.00000  -0.00019   1.79120
   D12        2.84655  -0.00001  -0.00015  -0.00001  -0.00016   2.84640
   D13       -0.33099   0.00000  -0.00019   0.00000  -0.00019  -0.33118
   D14        0.76876   0.00000  -0.00017   0.00000  -0.00017   0.76859
   D15       -2.40879   0.00000  -0.00021   0.00001  -0.00020  -2.40898
   D16        2.56602   0.00000   0.00001  -0.00005  -0.00003   2.56599
   D17        0.53476   0.00000   0.00000  -0.00005  -0.00005   0.53471
   D18       -1.66230   0.00000   0.00003  -0.00001   0.00003  -1.66227
   D19       -1.60898   0.00000  -0.00003  -0.00004  -0.00007  -1.60905
   D20        2.64294   0.00000  -0.00005  -0.00004  -0.00009   2.64285
   D21        0.44588   0.00000  -0.00001   0.00000  -0.00001   0.44587
   D22        0.45346   0.00000   0.00001  -0.00005  -0.00004   0.45342
   D23       -1.57781   0.00000  -0.00001  -0.00005  -0.00006  -1.57786
   D24        2.50833   0.00000   0.00003  -0.00001   0.00002   2.50834
   D25       -0.08895   0.00000   0.00000  -0.00001   0.00000  -0.08895
   D26        3.08748  -0.00001   0.00004  -0.00001   0.00003   3.08751
   D27        1.32071   0.00001   0.00053   0.00001   0.00054   1.32126
   D28       -2.29834   0.00001   0.00100  -0.00051   0.00049  -2.29785
   D29       -2.85232   0.00000   0.00054   0.00003   0.00057  -2.85175
   D30       -0.18818   0.00000   0.00101  -0.00049   0.00052  -0.18767
   D31       -0.86337   0.00000   0.00056   0.00003   0.00059  -0.86278
   D32        1.80076   0.00000   0.00103  -0.00049   0.00054   1.80130
   D33        0.02918   0.00001   0.00046   0.00016   0.00062   0.02980
   D34       -3.07540   0.00001   0.00041   0.00016   0.00058  -3.07483
   D35        3.06453   0.00000  -0.00015  -0.00006  -0.00022   3.06431
   D36       -0.19572   0.00000  -0.00008  -0.00019  -0.00027  -0.19599
   D37        1.25295   0.00000  -0.00013   0.00005  -0.00008   1.25287
   D38       -1.76465   0.00000  -0.00074  -0.00001  -0.00074  -1.76539
   D39        1.33944   0.00000  -0.00069  -0.00001  -0.00070   1.33874
   D40        2.42725   0.00000  -0.00073  -0.00002  -0.00075   2.42649
   D41       -0.75186   0.00000  -0.00068  -0.00002  -0.00070  -0.75256
   D42        0.22836   0.00000  -0.00067  -0.00001  -0.00069   0.22768
   D43       -2.95074  -0.00001  -0.00063  -0.00001  -0.00064  -2.95138
   D44       -3.05689   0.00000  -0.00012   0.00009  -0.00003  -3.05692
   D45        1.13202   0.00000  -0.00012   0.00008  -0.00004   1.13198
   D46       -0.92654   0.00000  -0.00016   0.00009  -0.00008  -0.92662
   D47       -1.00949   0.00000  -0.00011   0.00010  -0.00001  -1.00950
   D48       -3.10377   0.00000  -0.00011   0.00009  -0.00002  -3.10378
   D49        1.12086   0.00000  -0.00015   0.00009  -0.00006   1.12080
   D50        1.13436   0.00000  -0.00016   0.00009  -0.00007   1.13430
   D51       -0.95991   0.00000  -0.00016   0.00009  -0.00007  -0.95999
   D52       -3.01847   0.00000  -0.00020   0.00009  -0.00011  -3.01859
   D53       -0.56946   0.00000   0.00057  -0.00013   0.00043  -0.56903
   D54       -2.61355   0.00000   0.00056  -0.00014   0.00042  -2.61313
   D55        1.59041   0.00000   0.00065  -0.00015   0.00050   1.59090
   D56       -2.53185   0.00000   0.00049  -0.00014   0.00035  -2.53151
   D57        1.70724   0.00000   0.00048  -0.00014   0.00033   1.70758
   D58       -0.37199   0.00000   0.00057  -0.00016   0.00041  -0.37158
   D59        1.54074   0.00000   0.00060  -0.00013   0.00047   1.54121
   D60       -0.50335   0.00000   0.00059  -0.00013   0.00046  -0.50290
   D61       -2.58259   0.00000   0.00068  -0.00014   0.00053  -2.58205
   D62       -3.13665   0.00000  -0.00009  -0.00006  -0.00015  -3.13680
   D63        0.04147   0.00000  -0.00014  -0.00006  -0.00020   0.04128
   D64        0.31759   0.00000  -0.00030   0.00018  -0.00012   0.31748
   D65       -2.33395   0.00000  -0.00079   0.00072  -0.00007  -2.33401
   D66        2.48092   0.00000  -0.00022   0.00016  -0.00006   2.48086
   D67       -0.17062   0.00000  -0.00071   0.00070  -0.00001  -0.17063
   D68       -1.79748   0.00000  -0.00027   0.00018  -0.00009  -1.79757
   D69        1.83417   0.00000  -0.00076   0.00072  -0.00004   1.83413
         Item               Value     Threshold  Converged?
 Maximum Force            0.000008     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.002884     0.001800     NO 
 RMS     Displacement     0.000667     0.001200     YES
 Predicted change in Energy=-3.191562D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 22:59:27 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.319815   -2.132883    1.075615
      2          6           0        2.587799   -0.753109    0.474432
      3          1           0        1.266533   -2.382703    1.010875
      4          1           0        2.620480   -2.132878    2.118179
      5          1           0        2.894564   -2.897442    0.564733
      6          6           0        2.243467   -0.758996   -1.003323
      7          7           0        1.775027    0.281286    1.134145
      8          1           0        3.642521   -0.514582    0.579736
      9          1           0        2.277809    1.157547    1.161894
     10          1           0        1.611295    0.024323    2.097718
     11          8           0        3.073271   -1.353307   -1.828829
     12          1           0        3.877061   -1.669112   -1.409457
     13          8           0        1.222369   -0.271189   -1.434653
     14          1           0       -3.316445    0.508407    0.442090
     15          8           0       -0.864079   -1.023645    0.851224
     16          1           0       -3.170361   -1.305886   -2.014571
     17          6           0       -2.747591   -0.079732   -0.275893
     18          6           0       -2.040829   -1.135403    0.553715
     19          6           0       -3.692157   -0.643833   -1.329962
     20          8           0       -2.702511   -2.166023    0.998026
     21          1           0       -4.118953    0.177487   -1.894621
     22          1           0       -3.620738   -2.189245    0.720305
     23          1           0       -2.039489    1.746387   -0.893469
     24          7           0       -1.709050    0.793885   -0.841983
     25          1           0       -1.497439    0.515071   -1.791969
     26          1           0       -4.521728   -1.184365   -0.884723
     27         29           0        0.033557    0.717821    0.185020
     28         17           0        0.351929    2.979645    0.266826
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528729   0.000000
     3  H    1.084437   2.165431   0.000000
     4  H    1.085052   2.146330   1.766835   0.000000
     5  H    1.084383   2.168045   1.764790   1.752961   0.000000
     6  C    2.493066   1.517352   2.765469   3.431248   2.730509
     7  N    2.475567   1.471664   2.714884   2.740676   3.417880
     8  H    2.148103   1.086472   3.053043   2.455658   2.497535
     9  H    3.291829   2.054095   3.684950   3.443661   4.144867
    10  H    2.490026   2.047687   2.663430   2.381678   3.540272
    11  O    3.100198   2.429183   3.519641   4.048656   2.854019
    12  H    2.969122   2.459734   3.630713   3.773366   2.524187
    13  O    3.312362   2.396090   3.231261   4.247730   3.700133
    14  H    6.256612   6.037597   5.448461   6.710644   7.084595
    15  O    3.379044   3.482904   2.532200   3.870107   4.209583
    16  H    6.354149   6.297389   5.477124   7.162219   6.780057
    17  C    5.632105   5.429808   4.803399   6.226009   6.362394
    18  C    4.503617   4.645066   3.564183   5.017002   5.240516
    19  C    6.644387   6.534954   5.752547   7.345496   7.214812
    20  O    5.023035   5.500715   3.974976   5.439676   5.661269
    21  H    7.457737   7.173489   6.633245   8.176815   8.043197
    22  H    5.951436   6.377215   4.899722   6.396095   6.555524
    23  H    6.158698   5.434191   5.621894   6.770083   6.930828
    24  N    5.336189   4.752795   4.730528   6.006108   6.066136
    25  H    5.459498   4.840870   4.888002   6.265632   6.040610
    26  H    7.179786   7.251115   6.207518   7.805654   7.748351
    27  Cu   3.761203   2.961680   3.437370   4.307640   4.625977
    28  Cl   5.537567   4.356107   5.490435   5.891665   6.410451
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.422889   0.000000
     8  H    2.126773   2.104355   0.000000
     9  H    2.891795   1.010640   2.235479   0.000000
    10  H    3.260320   1.010600   2.592405   1.613755   0.000000
    11  O    1.312723   3.624437   2.613176   3.985169   4.410556
    12  H    1.913605   3.833081   2.311890   4.142398   4.505740
    13  O    1.211050   2.685029   3.158185   3.145996   3.565983
    14  H    5.882869   5.143308   7.035102   5.677603   5.220926
    15  O    3.628529   2.957662   4.543378   3.837391   2.963015
    16  H    5.534550   6.073745   7.332935   6.770597   6.445511
    17  C    5.089324   4.751065   6.461790   5.371475   4.964348
    18  C    4.573974   4.111528   5.717216   4.927285   4.131213
    19  C    5.945720   6.067764   7.580313   6.715266   6.349962
    20  O    5.517955   5.104527   6.569753   5.989704   4.961437
    21  H    6.492441   6.627457   8.175688   7.156910   6.985554
    22  H    6.277372   5.948871   7.455144   6.796239   5.845624
    23  H    4.963136   4.561608   6.290274   4.817708   5.024035
    24  N    4.249689   4.038147   5.689700   4.476921   4.500974
    25  H    4.029836   4.396115   5.753638   4.836380   5.003471
    26  H    6.779592   6.772967   8.321551   7.477091   6.926028
    27  Cu   2.911503   2.030792   3.833958   2.486827   2.574609
    28  Cl   4.378199   3.171528   4.809940   2.798249   3.697580
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960043   0.000000
    13  O    2.179952   3.000369   0.000000
    14  H    7.032178   7.740565   4.973004   0.000000
    15  O    4.774314   5.292042   3.185072   2.920390   0.000000
    16  H    6.246574   7.082672   4.550053   3.057480   3.689360
    17  C    6.157600   6.906309   4.140044   1.088578   2.389348
    18  C    5.646062   6.257820   3.917772   2.083691   1.218910
    19  C    6.820794   7.638754   4.929745   2.146854   3.591636
    20  O    6.481611   7.023793   4.991294   2.799742   2.169427
    21  H    7.353621   8.220799   5.379833   2.492738   4.424543
    22  H    7.211562   7.811748   5.637239   2.728979   2.995819
    23  H    6.051720   6.851090   3.873397   2.224170   3.478306
    24  N    5.334313   6.131314   3.174722   2.077032   2.623803
    25  H    4.937973   5.813967   2.853635   2.880946   3.123340
    26  H    7.655318   8.429115   5.842172   2.465485   4.051881
    27  Cu   4.193450   4.797117   2.239365   3.366371   2.069367
    28  Cl   5.529190   6.070207   3.771023   4.426591   4.224514
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.169144   0.000000
    18  C    2.810872   1.517301   0.000000
    19  C    1.085944   1.523638   2.552795   0.000000
    20  O    3.167722   2.444895   1.302848   2.952285   0.000000
    21  H    1.764826   2.137071   3.469384   1.084233   3.983184
    22  H    2.909074   2.490952   1.906423   2.568461   0.959587
    23  H    3.442689   2.053660   3.224756   2.938535   4.395941
    24  N    2.814148   1.470453   2.404205   2.497572   3.624039
    25  H    2.482761   2.053085   2.919172   2.524539   4.052719
    26  H    1.765650   2.176798   2.868164   1.085634   2.796059
    27  Cu   4.381630   2.929730   2.805967   4.246200   4.057537
    28  Cl   5.998089   4.388776   4.768775   5.659854   6.028445
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.561949   0.000000
    23  H    2.790685   4.538041   0.000000
    24  N    2.701041   3.872255   1.009505   0.000000
    25  H    2.645153   4.258315   1.617794   1.012417   0.000000
    26  H    1.742631   2.097066   3.840689   3.438962   3.585736
    27  Cu   4.675490   4.700153   2.553156   2.024155   2.508693
    28  Cl   5.701993   6.534918   2.930203   3.202287   3.705796
                   26         27         28
    26  H    0.000000
    27  Cu   5.051068   0.000000
    28  Cl   6.512878   2.285585   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.93D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.352111   -2.093756   -1.045112
      2          6           0       -2.594648   -0.704502   -0.455059
      3          1           0       -1.301551   -2.357000   -0.990074
      4          1           0       -2.665008   -2.100272   -2.084049
      5          1           0       -2.930907   -2.845335   -0.519745
      6          6           0       -2.233044   -0.700048    1.018569
      7          7           0       -1.776036    0.312180   -1.134783
      8          1           0       -3.647276   -0.452941   -0.550523
      9          1           0       -2.267428    1.194774   -1.165680
     10          1           0       -1.627091    0.043308   -2.097506
     11          8           0       -3.060888   -1.274803    1.859743
     12          1           0       -3.873684   -1.584036    1.453024
     13          8           0       -1.200549   -0.221628    1.432948
     14          1           0        3.325801    0.478044   -0.504417
     15          8           0        0.848655   -1.025069   -0.869210
     16          1           0        3.184577   -1.309175    1.972291
     17          6           0        2.757682   -0.095124    0.226145
     18          6           0        2.027240   -1.149569   -0.584288
     19          6           0        3.707021   -0.661136    1.274887
     20          8           0        2.669898   -2.193407   -1.025658
     21          1           0        4.151307    0.160063    1.826070
     22          1           0        3.590942   -2.226121   -0.758421
     23          1           0        2.081217    1.746476    0.833126
     24          7           0        1.737574    0.798016    0.795280
     25          1           0        1.533481    0.531690    1.750479
     26          1           0        4.524039   -1.217213    0.825599
     27         29           0       -0.017865    0.734922   -0.210532
     28         17           0       -0.307111    2.999865   -0.311863
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6118504      0.4002496      0.3094538
 Leave Link  202 at Wed Jul 28 22:59:27 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1577.2894906971 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2132
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.14D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     122
 GePol: Fraction of low-weight points (<1% of avg)   =       5.72%
 GePol: Cavity surface area                          =    288.710 Ang**2
 GePol: Cavity volume                                =    302.801 Ang**3
 Leave Link  301 at Wed Jul 28 22:59:27 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.07D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.57D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 22:59:28 2021, MaxMem=  4294967296 cpu:        16.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 22:59:28 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-46066.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000079    0.000066   -0.000062 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Wed Jul 28 22:59:30 2021, MaxMem=  4294967296 cpu:        21.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13636272.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2114.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.03D-15 for   1879    151.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.66D-15 for   2114.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.68D-14 for   1910   1895.
 E= -2747.58987302043    
 DIIS: error= 1.14D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58987302043     IErMin= 1 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.17D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.480 Goal=   None    Shift=    0.000
 Gap=     0.479 Goal=   None    Shift=    0.000
 RMSDP=2.98D-05 MaxDP=2.91D-03              OVMax= 1.53D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.64D-05    CP:  1.00D+00
 E= -2747.58987396737     Delta-E=       -0.000000946944 Rises=F Damp=F
 DIIS: error= 3.71D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58987396737     IErMin= 2 ErrMin= 3.71D-06
 ErrMax= 3.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-08 BMatP= 1.17D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-01 0.102D+01
 Coeff:     -0.225D-01 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.72D-06 MaxDP=4.95D-04 DE=-9.47D-07 OVMax= 4.98D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.90D-06    CP:  1.00D+00  1.10D+00
 E= -2747.58987400547     Delta-E=       -0.000000038103 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58987400547     IErMin= 3 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 7.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.762D-02 0.152D+00 0.856D+00
 Coeff:     -0.762D-02 0.152D+00 0.856D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.71D-06 MaxDP=2.27D-04 DE=-3.81D-08 OVMax= 2.08D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.26D-06    CP:  1.00D+00  1.11D+00  7.85D-01
 E= -2747.58987400805     Delta-E=       -0.000000002582 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58987400805     IErMin= 3 ErrMin= 1.19D-06
 ErrMax= 1.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-03-0.126D+00 0.516D+00 0.610D+00
 Coeff:      0.141D-03-0.126D+00 0.516D+00 0.610D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=1.85D-04 DE=-2.58D-09 OVMax= 1.10D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.00D-07    CP:  1.00D+00  1.12D+00  1.05D+00  5.76D-01
 E= -2747.58987401033     Delta-E=       -0.000000002280 Rises=F Damp=F
 DIIS: error= 5.12D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58987401033     IErMin= 5 ErrMin= 5.12D-07
 ErrMax= 5.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-10 BMatP= 1.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.395D-03-0.637D-01 0.192D+00 0.270D+00 0.601D+00
 Coeff:      0.395D-03-0.637D-01 0.192D+00 0.270D+00 0.601D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.04D-07 MaxDP=3.56D-05 DE=-2.28D-09 OVMax= 4.59D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  1.00D+00  1.12D+00  1.00D+00  7.04D-01  6.90D-01
 E= -2747.58987401057     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 4.62D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58987401057     IErMin= 6 ErrMin= 4.62D-07
 ErrMax= 4.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 5.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03 0.126D-01-0.798D-01-0.770D-01 0.222D+00 0.922D+00
 Coeff:      0.112D-03 0.126D-01-0.798D-01-0.770D-01 0.222D+00 0.922D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.30D-07 MaxDP=2.90D-05 DE=-2.36D-10 OVMax= 7.64D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.22D-07    CP:  1.00D+00  1.12D+00  1.05D+00  6.73D-01  9.31D-01
                    CP:  1.31D+00
 E= -2747.58987401083     Delta-E=       -0.000000000260 Rises=F Damp=F
 DIIS: error= 4.03D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58987401083     IErMin= 7 ErrMin= 4.03D-07
 ErrMax= 4.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.876D-04 0.269D-01-0.968D-01-0.122D+00-0.117D+00 0.391D+00
 Coeff-Com:  0.919D+00
 Coeff:     -0.876D-04 0.269D-01-0.968D-01-0.122D+00-0.117D+00 0.391D+00
 Coeff:      0.919D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.54D-07 MaxDP=2.06D-05 DE=-2.60D-10 OVMax= 7.92D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.05D-08    CP:  1.00D+00  1.12D+00  1.04D+00  7.00D-01  1.06D+00
                    CP:  1.87D+00  1.26D+00
 E= -2747.58987401097     Delta-E=       -0.000000000139 Rises=F Damp=F
 DIIS: error= 3.43D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58987401097     IErMin= 8 ErrMin= 3.43D-07
 ErrMax= 3.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-11 BMatP= 1.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.895D-04-0.204D-02 0.301D-01 0.239D-01-0.170D+00-0.490D+00
 Coeff-Com:  0.174D+00 0.143D+01
 Coeff:     -0.895D-04-0.204D-02 0.301D-01 0.239D-01-0.170D+00-0.490D+00
 Coeff:      0.174D+00 0.143D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.86D-07 MaxDP=2.79D-05 DE=-1.39D-10 OVMax= 1.22D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.94D-08    CP:  1.00D+00  1.12D+00  1.06D+00  7.02D-01  1.31D+00
                    CP:  2.54D+00  2.01D+00  2.39D+00
 E= -2747.58987401131     Delta-E=       -0.000000000344 Rises=F Damp=F
 DIIS: error= 2.51D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58987401131     IErMin= 9 ErrMin= 2.51D-07
 ErrMax= 2.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-11 BMatP= 7.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.644D-04-0.366D-01 0.143D+00 0.171D+00 0.473D-01-0.807D+00
 Coeff-Com: -0.109D+01 0.885D+00 0.169D+01
 Coeff:      0.644D-04-0.366D-01 0.143D+00 0.171D+00 0.473D-01-0.807D+00
 Coeff:     -0.109D+01 0.885D+00 0.169D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.87D-07 MaxDP=4.80D-05 DE=-3.44D-10 OVMax= 2.22D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.08D-07    CP:  1.00D+00  1.13D+00  1.09D+00  7.10D-01  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00
 E= -2747.58987401148     Delta-E=       -0.000000000169 Rises=F Damp=F
 DIIS: error= 9.95D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58987401148     IErMin=10 ErrMin= 9.95D-08
 ErrMax= 9.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 4.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.677D-04-0.132D-01 0.397D-01 0.525D-01 0.974D-01-0.848D-01
 Coeff-Com: -0.475D+00-0.312D+00 0.613D+00 0.108D+01
 Coeff:      0.677D-04-0.132D-01 0.397D-01 0.525D-01 0.974D-01-0.848D-01
 Coeff:     -0.475D+00-0.312D+00 0.613D+00 0.108D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.53D-07 MaxDP=2.66D-05 DE=-1.69D-10 OVMax= 1.14D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.91D-08    CP:  1.00D+00  1.13D+00  1.11D+00  7.06D-01  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
 E= -2747.58987401156     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 3.89D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58987401156     IErMin=11 ErrMin= 3.89D-08
 ErrMax= 3.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 1.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-05 0.339D-02-0.152D-01-0.173D-01 0.866D-02 0.110D+00
 Coeff-Com:  0.937D-01-0.186D+00-0.172D+00 0.177D+00 0.997D+00
 Coeff:      0.180D-05 0.339D-02-0.152D-01-0.173D-01 0.866D-02 0.110D+00
 Coeff:      0.937D-01-0.186D+00-0.172D+00 0.177D+00 0.997D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.73D-08 MaxDP=8.28D-06 DE=-7.46D-11 OVMax= 2.62D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.65D-08    CP:  1.00D+00  1.13D+00  1.11D+00  7.08D-01  1.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.07D+00
 E= -2747.58987401165     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 3.21D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58987401165     IErMin=12 ErrMin= 3.21D-08
 ErrMax= 3.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-13 BMatP= 1.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.588D-05 0.229D-02-0.824D-02-0.102D-01-0.651D-02 0.386D-01
 Coeff-Com:  0.748D-01-0.247D-01-0.110D+00-0.508D-01 0.309D+00 0.786D+00
 Coeff:     -0.588D-05 0.229D-02-0.824D-02-0.102D-01-0.651D-02 0.386D-01
 Coeff:      0.748D-01-0.247D-01-0.110D+00-0.508D-01 0.309D+00 0.786D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.42D-09 MaxDP=7.10D-07 DE=-9.09D-11 OVMax= 6.58D-07

 Error on total polarization charges =  0.01462
 SCF Done:  E(UBHandHLYP) =  -2747.58987401     A.U. after   12 cycles
            NFock= 12  Conv=0.74D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180997446D+03 PE=-9.661639540496D+03 EE= 2.597579178341D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Wed Jul 28 23:01:06 2021, MaxMem=  4294967296 cpu:      1531.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18099583D+03


 **** Warning!!: The largest beta MO coefficient is  0.18057028D+03

 Leave Link  801 at Wed Jul 28 23:01:06 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 23:01:07 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 23:01:07 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 23:05:06 2021, MaxMem=  4294967296 cpu:      3788.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.83D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.78D+00 5.51D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.19D-01 2.02D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.51D-03 6.82D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.80D-05 6.55D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-07 4.01D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.62D-09 4.80D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.65D-11 5.18D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-13 3.95D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.27D-15 3.39D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.01 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 23:21:39 2021, MaxMem=  4294967296 cpu:     15751.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Wed Jul 28 23:21:47 2021, MaxMem=  4294967296 cpu:       129.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 23:21:47 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 23:25:12 2021, MaxMem=  4294967296 cpu:      3259.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.12260287D+00-3.32782208D+00-5.20526395D-01
 Polarizability= 1.69229754D+02 9.04033069D-01 1.59504870D+02
                 6.08426787D+00 2.87044858D+00 1.36297656D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001197    0.000010914    0.000017070
      2        6          -0.000000497    0.000005534    0.000006087
      3        1          -0.000000635    0.000009184    0.000016757
      4        1          -0.000002759    0.000018826    0.000018124
      5        1           0.000000727    0.000006648    0.000024023
      6        6           0.000002437   -0.000004885    0.000006999
      7        7          -0.000003685    0.000009530   -0.000002778
      8        1          -0.000001991    0.000008309    0.000008147
      9        1          -0.000004017    0.000011530   -0.000007402
     10        1          -0.000005835    0.000018166   -0.000000301
     11        8           0.000004396   -0.000010022    0.000013340
     12        1           0.000004570   -0.000005632    0.000017321
     13        8           0.000002735   -0.000008471    0.000000935
     14        1          -0.000001994    0.000000750   -0.000014622
     15        8          -0.000001184    0.000005654    0.000001678
     16        1           0.000004996   -0.000018022   -0.000000798
     17        6           0.000000445   -0.000005559   -0.000009318
     18        6          -0.000001289    0.000003272    0.000000502
     19        6           0.000001719   -0.000013573   -0.000007981
     20        8          -0.000001216    0.000005905    0.000006497
     21        1           0.000003396   -0.000018049   -0.000014240
     22        1           0.000001437    0.000005913    0.000004244
     23        1          -0.000000506   -0.000007937   -0.000021346
     24        7           0.000000572   -0.000007131   -0.000013345
     25        1           0.000003456   -0.000014169   -0.000010630
     26        1           0.000001448   -0.000011421   -0.000004439
     27       29          -0.000001395    0.000001824   -0.000009110
     28       17          -0.000004133    0.000002911   -0.000025416
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000025416 RMS     0.000009406
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 23:25:12 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000006012 RMS     0.000001138
 Search for a local minimum.
 Step number  13 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11382D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.33D-07 DEPred=-3.19D-08 R=-4.16D+00
 Trust test=-4.16D+00 RLast= 2.79D-03 DXMaxT set to 1.06D-01
 ITU= -1  1 -1  1  1  0  0  0  0  1  0 -1  0
     Eigenvalues ---    0.00045   0.00233   0.00256   0.00301   0.00320
     Eigenvalues ---    0.00366   0.00587   0.01196   0.01292   0.01427
     Eigenvalues ---    0.01683   0.02996   0.03044   0.03231   0.03649
     Eigenvalues ---    0.03802   0.04081   0.04188   0.04408   0.04544
     Eigenvalues ---    0.04753   0.04770   0.04843   0.04941   0.04976
     Eigenvalues ---    0.05079   0.05515   0.05767   0.05789   0.06092
     Eigenvalues ---    0.07274   0.07386   0.08027   0.08875   0.09326
     Eigenvalues ---    0.09879   0.12308   0.12788   0.13280   0.13405
     Eigenvalues ---    0.13723   0.15053   0.16021   0.16427   0.16996
     Eigenvalues ---    0.17416   0.17939   0.18098   0.20368   0.21392
     Eigenvalues ---    0.24436   0.24721   0.25680   0.29699   0.30072
     Eigenvalues ---    0.31727   0.33205   0.34182   0.35922   0.36039
     Eigenvalues ---    0.36066   0.36243   0.36249   0.36389   0.36849
     Eigenvalues ---    0.36923   0.37095   0.47013   0.47498   0.47584
     Eigenvalues ---    0.47938   0.49813   0.51020   0.55650   0.56012
     Eigenvalues ---    0.76145   0.83350   0.90884
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-6.02598745D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  6.05D-06 SmlDif=  1.00D-05
 RMS Error=  0.6672757028D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.64854   -0.58619   -0.06308    0.00068    0.00004
 Iteration  1 RMS(Cart)=  0.00041517 RMS(Int)=  0.00000008
 Iteration  2 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000004
 ITry= 1 IFail=0 DXMaxC= 1.99D-03 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88888   0.00000   0.00000   0.00000   0.00000   2.88888
    R2        2.04929   0.00000   0.00000   0.00000   0.00000   2.04929
    R3        2.05045   0.00000   0.00000   0.00000   0.00000   2.05045
    R4        2.04919   0.00000   0.00000   0.00000   0.00000   2.04919
    R5        2.86738   0.00000   0.00000   0.00000  -0.00001   2.86737
    R6        2.78104   0.00000   0.00000   0.00000   0.00000   2.78104
    R7        2.05313   0.00000   0.00000   0.00000   0.00000   2.05313
    R8        2.48069   0.00000   0.00000  -0.00001  -0.00001   2.48067
    R9        2.28855   0.00000   0.00000   0.00001   0.00001   2.28856
   R10        1.90983   0.00000   0.00000   0.00000   0.00000   1.90983
   R11        1.90976   0.00000   0.00000   0.00000   0.00000   1.90976
   R12        3.83764   0.00000  -0.00001  -0.00002  -0.00003   3.83761
   R13        1.81422   0.00000   0.00000   0.00000   0.00000   1.81422
   R14        2.05711   0.00000   0.00000   0.00000   0.00000   2.05712
   R15        2.30341   0.00000   0.00000  -0.00001  -0.00001   2.30340
   R16        3.91054   0.00000   0.00000   0.00014   0.00014   3.91068
   R17        2.05214   0.00000   0.00000   0.00000   0.00000   2.05214
   R18        2.86728   0.00000  -0.00001   0.00000  -0.00001   2.86727
   R19        2.87926   0.00000   0.00001   0.00000   0.00002   2.87927
   R20        2.77875   0.00000   0.00000   0.00000   0.00000   2.77876
   R21        2.46203   0.00000   0.00000   0.00001   0.00000   2.46203
   R22        2.04890   0.00000   0.00000   0.00000   0.00000   2.04890
   R23        2.05155   0.00000   0.00000   0.00000   0.00001   2.05156
   R24        1.81336   0.00000   0.00000   0.00000   0.00000   1.81335
   R25        1.90769   0.00000   0.00000   0.00000   0.00000   1.90769
   R26        1.91319   0.00000   0.00000   0.00000   0.00000   1.91319
   R27        3.82510   0.00000   0.00001  -0.00003  -0.00002   3.82508
   R28        4.31913   0.00000   0.00000   0.00001   0.00001   4.31914
    A1        1.93340   0.00000   0.00000   0.00000   0.00000   1.93340
    A2        1.90634   0.00000   0.00000   0.00000   0.00001   1.90634
    A3        1.93711   0.00000   0.00000   0.00000   0.00000   1.93711
    A4        1.90339   0.00000   0.00000   0.00000   0.00000   1.90339
    A5        1.90101   0.00000   0.00000   0.00000   0.00000   1.90101
    A6        1.88159   0.00000   0.00000   0.00000   0.00000   1.88159
    A7        1.91741   0.00000  -0.00002   0.00000  -0.00002   1.91739
    A8        1.94044   0.00000   0.00000   0.00000   0.00000   1.94045
    A9        1.90732   0.00000   0.00000   0.00000   0.00001   1.90733
   A10        1.89017   0.00000   0.00000  -0.00001  -0.00001   1.89016
   A11        1.89183   0.00000   0.00001   0.00000   0.00002   1.89184
   A12        1.91599   0.00000   0.00000   0.00001   0.00000   1.91600
   A13        2.06093   0.00000   0.00000   0.00002   0.00001   2.06095
   A14        2.13725   0.00000   0.00000  -0.00001  -0.00002   2.13723
   A15        2.08445   0.00000   0.00001   0.00000   0.00000   2.08445
   A16        1.92514   0.00000   0.00000   0.00001   0.00001   1.92514
   A17        1.91577   0.00000   0.00000   0.00000   0.00001   1.91578
   A18        1.99893   0.00000  -0.00001  -0.00002  -0.00004   1.99890
   A19        1.84926   0.00000   0.00000  -0.00001   0.00000   1.84926
   A20        1.82665   0.00000   0.00003   0.00002   0.00005   1.82670
   A21        1.94050   0.00000  -0.00003   0.00000  -0.00002   1.94048
   A22        1.98610   0.00000  -0.00001   0.00000   0.00000   1.98610
   A23        2.00132   0.00000  -0.00003  -0.00005  -0.00008   2.00125
   A24        1.83246   0.00000   0.00002   0.00000   0.00002   1.83248
   A25        1.90960   0.00000   0.00000   0.00000   0.00000   1.90960
   A26        1.87759   0.00000   0.00000  -0.00001  -0.00001   1.87758
   A27        1.99263   0.00000  -0.00003  -0.00001  -0.00004   1.99259
   A28        1.87011   0.00000   0.00000   0.00001   0.00002   1.87013
   A29        1.97303   0.00000   0.00002   0.00000   0.00002   1.97305
   A30        2.11689   0.00000   0.00002   0.00001   0.00004   2.11693
   A31        2.07099   0.00000   0.00001   0.00001   0.00003   2.07102
   A32        2.09471   0.00000  -0.00004  -0.00003  -0.00006   2.09465
   A33        1.94332   0.00000   0.00000   0.00000  -0.00001   1.94331
   A34        1.89932   0.00000   0.00000   0.00000   0.00000   1.89932
   A35        1.89882   0.00000   0.00000   0.00000   0.00000   1.89882
   A36        1.90061   0.00000   0.00000   0.00000   0.00001   1.90061
   A37        1.95447   0.00000   0.00000   0.00000   0.00000   1.95447
   A38        1.86498   0.00000   0.00000   0.00000   0.00000   1.86498
   A39        1.98934  -0.00001  -0.00005  -0.00002  -0.00007   1.98927
   A40        1.92732   0.00000   0.00000  -0.00001  -0.00001   1.92731
   A41        1.92329   0.00000   0.00001  -0.00001   0.00000   1.92330
   A42        1.97184   0.00000  -0.00002  -0.00001  -0.00002   1.97182
   A43        1.85501   0.00000   0.00001   0.00001   0.00001   1.85503
   A44        1.92104   0.00000   0.00002  -0.00001   0.00001   1.92106
   A45        1.86063   0.00000  -0.00001   0.00002   0.00001   1.86064
   A46        1.61142   0.00000  -0.00005   0.00005   0.00000   1.61143
   A47        1.64742   0.00000   0.00003   0.00002   0.00005   1.64747
   A48        1.39136   0.00000   0.00000  -0.00001  -0.00001   1.39136
   A49        2.65024   0.00000  -0.00016  -0.00050  -0.00066   2.64958
   A50        1.67186   0.00000   0.00003   0.00002   0.00006   1.67192
   A51        3.00279   0.00000  -0.00005   0.00004   0.00000   3.00278
   A52        3.26031   0.00000   0.00004   0.00013   0.00017   3.26048
    D1       -1.09864   0.00000  -0.00003   0.00001  -0.00001  -1.09866
    D2        0.99340   0.00000  -0.00003  -0.00001  -0.00004   0.99336
    D3        3.11105   0.00000  -0.00003   0.00001  -0.00002   3.11102
    D4        3.08769   0.00000  -0.00003   0.00001  -0.00002   3.08767
    D5       -1.10346   0.00000  -0.00004  -0.00001  -0.00004  -1.10350
    D6        1.01419   0.00000  -0.00003   0.00001  -0.00003   1.01417
    D7        1.01547   0.00000  -0.00003   0.00001  -0.00002   1.01545
    D8        3.10751   0.00000  -0.00004   0.00000  -0.00005   3.10747
    D9       -1.05802   0.00000  -0.00004   0.00001  -0.00003  -1.05805
   D10       -1.31441   0.00000  -0.00007   0.00003  -0.00005  -1.31446
   D11        1.79120   0.00000  -0.00009   0.00003  -0.00006   1.79114
   D12        2.84640   0.00000  -0.00007   0.00004  -0.00003   2.84636
   D13       -0.33118   0.00000  -0.00008   0.00003  -0.00005  -0.33123
   D14        0.76859   0.00000  -0.00007   0.00003  -0.00004   0.76856
   D15       -2.40898   0.00000  -0.00009   0.00003  -0.00005  -2.40904
   D16        2.56599   0.00000  -0.00002   0.00002  -0.00001   2.56598
   D17        0.53471   0.00000  -0.00003   0.00002  -0.00001   0.53470
   D18       -1.66227   0.00000   0.00001   0.00003   0.00004  -1.66223
   D19       -1.60905   0.00000  -0.00004   0.00001  -0.00004  -1.60909
   D20        2.64285   0.00000  -0.00005   0.00001  -0.00004   2.64281
   D21        0.44587   0.00000  -0.00001   0.00002   0.00001   0.44589
   D22        0.45342   0.00000  -0.00003   0.00001  -0.00002   0.45340
   D23       -1.57786   0.00000  -0.00004   0.00001  -0.00003  -1.57789
   D24        2.50834   0.00000   0.00001   0.00002   0.00003   2.50837
   D25       -0.08895   0.00000   0.00000   0.00001   0.00001  -0.08894
   D26        3.08751   0.00000   0.00002   0.00001   0.00003   3.08753
   D27        1.32126   0.00000   0.00025   0.00000   0.00025   1.32151
   D28       -2.29785   0.00000   0.00008  -0.00050  -0.00042  -2.29826
   D29       -2.85175   0.00000   0.00027   0.00001   0.00027  -2.85147
   D30       -0.18767   0.00000   0.00010  -0.00049  -0.00039  -0.18806
   D31       -0.86278   0.00000   0.00028   0.00001   0.00029  -0.86249
   D32        1.80130   0.00000   0.00011  -0.00049  -0.00038   1.80092
   D33        0.02980   0.00000   0.00026   0.00011   0.00037   0.03016
   D34       -3.07483   0.00000   0.00024   0.00011   0.00035  -3.07447
   D35        3.06431   0.00000  -0.00015   0.00003  -0.00012   3.06419
   D36       -0.19599   0.00000  -0.00019  -0.00011  -0.00029  -0.19629
   D37        1.25287   0.00000  -0.00005   0.00014   0.00009   1.25296
   D38       -1.76539   0.00000  -0.00018  -0.00004  -0.00022  -1.76561
   D39        1.33874   0.00000  -0.00016  -0.00004  -0.00020   1.33853
   D40        2.42649   0.00000  -0.00018  -0.00004  -0.00021   2.42628
   D41       -0.75256   0.00000  -0.00016  -0.00004  -0.00019  -0.75276
   D42        0.22768   0.00000  -0.00018  -0.00004  -0.00022   0.22746
   D43       -2.95138   0.00000  -0.00016  -0.00004  -0.00020  -2.95158
   D44       -3.05692   0.00000   0.00004   0.00001   0.00005  -3.05687
   D45        1.13198   0.00000   0.00004   0.00001   0.00005   1.13203
   D46       -0.92662   0.00000   0.00003   0.00001   0.00004  -0.92658
   D47       -1.00950   0.00000   0.00004   0.00001   0.00005  -1.00945
   D48       -3.10378   0.00000   0.00004   0.00001   0.00005  -3.10374
   D49        1.12080   0.00000   0.00003   0.00001   0.00004   1.12084
   D50        1.13430   0.00000   0.00003   0.00002   0.00005   1.13435
   D51       -0.95999   0.00000   0.00003   0.00002   0.00005  -0.95994
   D52       -3.01859   0.00000   0.00002   0.00002   0.00004  -3.01855
   D53       -0.56903   0.00000   0.00002  -0.00003  -0.00001  -0.56904
   D54       -2.61313   0.00000   0.00000  -0.00003  -0.00002  -2.61315
   D55        1.59090   0.00000   0.00003  -0.00005  -0.00003   1.59087
   D56       -2.53151   0.00000   0.00000  -0.00004  -0.00004  -2.53155
   D57        1.70758   0.00000  -0.00001  -0.00004  -0.00005   1.70753
   D58       -0.37158   0.00000   0.00001  -0.00006  -0.00005  -0.37163
   D59        1.54121   0.00000   0.00003  -0.00004  -0.00001   1.54120
   D60       -0.50290   0.00000   0.00002  -0.00003  -0.00002  -0.50291
   D61       -2.58205   0.00000   0.00004  -0.00006  -0.00002  -2.58207
   D62       -3.13680   0.00000  -0.00003  -0.00001  -0.00004  -3.13684
   D63        0.04128   0.00000  -0.00005   0.00000  -0.00005   0.04122
   D64        0.31748   0.00000   0.00008   0.00008   0.00017   0.31764
   D65       -2.33401   0.00000   0.00025   0.00060   0.00085  -2.33316
   D66        2.48086   0.00000   0.00008   0.00006   0.00014   2.48099
   D67       -0.17063   0.00000   0.00025   0.00057   0.00083  -0.16981
   D68       -1.79757   0.00000   0.00009   0.00008   0.00017  -1.79740
   D69        1.83413   0.00000   0.00026   0.00059   0.00085   1.83498
         Item               Value     Threshold  Converged?
 Maximum Force            0.000006     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001991     0.001800     NO 
 RMS     Displacement     0.000415     0.001200     YES
 Predicted change in Energy=-3.238730D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 28 23:25:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.319822   -2.132979    1.075343
      2          6           0        2.587835   -0.753110    0.474388
      3          1           0        1.266540   -2.382781    1.010531
      4          1           0        2.620457   -2.133149    2.117915
      5          1           0        2.894578   -2.897457    0.564349
      6          6           0        2.243558   -0.758791   -1.003377
      7          7           0        1.775015    0.281183    1.134203
      8          1           0        3.642548   -0.514590    0.579781
      9          1           0        2.277788    1.157444    1.162125
     10          1           0        1.611207    0.024077    2.097726
     11          8           0        3.073404   -1.352930   -1.828952
     12          1           0        3.877193   -1.668773   -1.409606
     13          8           0        1.222436   -0.270972   -1.434652
     14          1           0       -3.316403    0.508741    0.441729
     15          8           0       -0.864209   -1.023642    0.851424
     16          1           0       -3.170243   -1.306412   -2.014293
     17          6           0       -2.747532   -0.079687   -0.276004
     18          6           0       -2.040992   -1.135194    0.553987
     19          6           0       -3.692046   -0.644046   -1.329992
     20          8           0       -2.702968   -2.165462    0.998682
     21          1           0       -4.118669    0.177122   -1.895000
     22          1           0       -3.621202   -2.188447    0.720974
     23          1           0       -2.039198    1.746163   -0.894078
     24          7           0       -1.708841    0.793652   -0.842251
     25          1           0       -1.497131    0.514509   -1.792117
     26          1           0       -4.521740   -1.184319   -0.884659
     27         29           0        0.033602    0.717746    0.185025
     28         17           0        0.351318    2.979630    0.267880
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528730   0.000000
     3  H    1.084438   2.165432   0.000000
     4  H    1.085052   2.146334   1.766835   0.000000
     5  H    1.084383   2.168042   1.764788   1.752963   0.000000
     6  C    2.493047   1.517348   2.765454   3.431235   2.730473
     7  N    2.475572   1.471665   2.714875   2.740705   3.417881
     8  H    2.148108   1.086471   3.053048   2.455658   2.497550
     9  H    3.291835   2.054101   3.684942   3.443684   4.144875
    10  H    2.490038   2.047693   2.663410   2.381725   3.540289
    11  O    3.100208   2.429184   3.519661   4.048661   2.854020
    12  H    2.969152   2.459739   3.630755   3.773385   2.524222
    13  O    3.312310   2.396081   3.231192   4.247693   3.700065
    14  H    6.256771   6.037662   5.448651   6.710849   7.084737
    15  O    3.379174   3.483095   2.532323   3.870129   4.209759
    16  H    6.353730   6.297233   5.476603   7.161763   6.779592
    17  C    5.632071   5.429800   4.803351   6.225982   6.362344
    18  C    4.503786   4.645252   3.564361   5.017060   5.240756
    19  C    6.644179   6.534875   5.752288   7.345283   7.214568
    20  O    5.023480   5.501111   3.975470   5.439906   5.661888
    21  H    7.457458   7.173321   6.632925   8.176592   8.042827
    22  H    5.951842   6.377549   4.900166   6.396312   6.556112
    23  H    6.158524   5.434014   5.621710   6.770048   6.930538
    24  N    5.335959   4.752624   4.730266   6.005961   6.065828
    25  H    5.458997   4.840542   4.887433   6.265219   6.039996
    26  H    7.179731   7.251139   6.207434   7.805556   7.748305
    27  Cu   3.761130   2.961631   3.437275   4.307608   4.625880
    28  Cl   5.537668   4.356375   5.490410   5.891700   6.410633
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.422875   0.000000
     8  H    2.126781   2.104357   0.000000
     9  H    2.891803   1.010640   2.235485   0.000000
    10  H    3.260304   1.010600   2.592424   1.613753   0.000000
    11  O    1.312715   3.624421   2.613185   3.985163   4.410551
    12  H    1.913597   3.833073   2.311894   4.142391   4.505753
    13  O    1.211055   2.685002   3.158201   3.146012   3.565934
    14  H    5.882868   5.143330   7.035145   5.677567   5.220974
    15  O    3.628863   2.957708   4.543543   3.837423   2.962881
    16  H    5.534536   6.073637   7.332826   6.770618   6.445244
    17  C    5.089325   4.751036   6.461782   5.371457   4.964269
    18  C    4.574323   4.111531   5.717381   4.927260   4.131053
    19  C    5.945691   6.067706   7.580255   6.715276   6.349813
    20  O    5.518612   5.104583   6.570117   5.989687   4.961258
    21  H    6.492215   6.627399   8.175543   7.156935   6.985468
    22  H    6.277954   5.948864   7.455454   6.796152   5.845410
    23  H    4.962735   4.561613   6.290112   4.817773   5.024135
    24  N    4.249411   4.038099   5.689555   4.476950   4.500936
    25  H    4.029412   4.395990   5.753368   4.836417   5.003315
    26  H    6.779707   6.772933   8.321582   7.477083   6.925885
    27  Cu   2.911420   2.030775   3.833925   2.486852   2.574576
    28  Cl   4.378636   3.171599   4.810307   2.798450   3.697425
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960045   0.000000
    13  O    2.179951   3.000368   0.000000
    14  H    7.032172   7.740597   4.972909   0.000000
    15  O    4.774687   5.292386   3.185396   2.920498   0.000000
    16  H    6.246571   7.082607   4.550138   3.057482   3.689186
    17  C    6.157604   6.906318   4.140012   1.088579   2.389363
    18  C    5.646490   6.258220   3.918103   2.083698   1.218906
    19  C    6.820762   7.638703   4.929734   2.146863   3.591564
    20  O    6.482453   7.024605   4.991894   2.799617   2.169441
    21  H    7.353322   8.220508   5.379602   2.492771   4.424500
    22  H    7.212347   7.812513   5.637753   2.728682   2.995797
    23  H    6.051204   6.850639   3.872895   2.224151   3.478391
    24  N    5.333972   6.131004   3.174390   2.077026   2.623833
    25  H    4.937457   5.813467   2.853210   2.880946   3.123269
    26  H    7.655477   8.429256   5.842282   2.465481   4.051832
    27  Cu   4.193352   4.797032   2.239251   3.366320   2.069441
    28  Cl   5.529695   6.070700   3.771455   4.425799   4.224242
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.169145   0.000000
    18  C    2.810799   1.517294   0.000000
    19  C    1.085945   1.523646   2.552760   0.000000
    20  O    3.167701   2.444845   1.302849   2.952237   0.000000
    21  H    1.764828   2.137082   3.469360   1.084232   3.983128
    22  H    2.909129   2.490810   1.906381   2.568395   0.959585
    23  H    3.442726   2.053651   3.224766   2.938542   4.395900
    24  N    2.814188   1.470454   2.404216   2.497593   3.624041
    25  H    2.482825   2.053087   2.919162   2.524571   4.052757
    26  H    1.765651   2.176807   2.868140   1.085637   2.795988
    27  Cu   4.381648   2.929701   2.805968   4.246199   4.057553
    28  Cl   5.998322   4.388405   4.768310   5.659771   6.027827
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.561841   0.000000
    23  H    2.790687   4.537873   0.000000
    24  N    2.701048   3.872171   1.009505   0.000000
    25  H    2.645161   4.258318   1.617802   1.012416   0.000000
    26  H    1.742635   2.096974   3.840681   3.438978   3.585771
    27  Cu   4.675482   4.700083   2.553156   2.024145   2.508692
    28  Cl   5.702007   6.534158   2.930214   3.202365   3.706369
                   26         27         28
    26  H    0.000000
    27  Cu   5.051061   0.000000
    28  Cl   6.512566   2.285591   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.39D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.352225   -2.093513   -1.045330
      2          6           0       -2.594756   -0.704284   -0.455214
      3          1           0       -1.301682   -2.356810   -0.990205
      4          1           0       -2.665021   -2.099957   -2.084298
      5          1           0       -2.931104   -2.845095   -0.520058
      6          6           0       -2.233308   -0.699971    1.018449
      7          7           0       -1.775993    0.312399   -1.134757
      8          1           0       -3.647355   -0.452650   -0.550786
      9          1           0       -2.267326    1.195026   -1.165665
     10          1           0       -1.626921    0.043589   -2.097477
     11          8           0       -3.061282   -1.274693    1.859504
     12          1           0       -3.874067   -1.583827    1.452685
     13          8           0       -1.200791   -0.221690    1.432951
     14          1           0        3.325766    0.478278   -0.503579
     15          8           0        0.848722   -1.024954   -0.869440
     16          1           0        3.184172   -1.310350    1.972094
     17          6           0        2.757538   -0.095311    0.226569
     18          6           0        2.027314   -1.149380   -0.584537
     19          6           0        3.706716   -0.661869    1.275175
     20          8           0        2.670238   -2.192811   -1.026484
     21          1           0        4.150839    0.159037    1.826924
     22          1           0        3.591272   -2.225399   -0.759205
     23          1           0        2.080905    1.745931    0.834414
     24          7           0        1.737289    0.797484    0.795992
     25          1           0        1.533010    0.530629    1.751002
     26          1           0        4.523859   -1.217636    0.825723
     27         29           0       -0.017918    0.734865   -0.210234
     28         17           0       -0.306386    2.999888   -0.312139
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6118631      0.4002193      0.3094612
 Leave Link  202 at Wed Jul 28 23:25:12 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1577.2878555315 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2132
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.55D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     121
 GePol: Fraction of low-weight points (<1% of avg)   =       5.68%
 GePol: Cavity surface area                          =    288.710 Ang**2
 GePol: Cavity volume                                =    302.798 Ang**3
 Leave Link  301 at Wed Jul 28 23:25:13 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.07D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.57D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 28 23:25:14 2021, MaxMem=  4294967296 cpu:        24.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 28 23:25:14 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-46066.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000061    0.000035    0.000041 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Wed Jul 28 23:25:15 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13636272.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2125.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.94D-15 for   1741    328.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2125.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.81D-13 for   1898   1895.
 E= -2747.58987395161    
 DIIS: error= 5.53D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58987395161     IErMin= 1 ErrMin= 5.53D-05
 ErrMax= 5.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-06 BMatP= 4.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.480 Goal=   None    Shift=    0.000
 Gap=     0.479 Goal=   None    Shift=    0.000
 RMSDP=6.17D-05 MaxDP=7.87D-03              OVMax= 1.19D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.48D-05    CP:  9.99D-01
 E= -2747.58987442893     Delta-E=       -0.000000477324 Rises=F Damp=F
 DIIS: error= 3.45D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58987442893     IErMin= 2 ErrMin= 3.45D-06
 ErrMax= 3.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-08 BMatP= 4.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.285D-01 0.103D+01
 Coeff:     -0.285D-01 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.83D-06 MaxDP=9.90D-04 DE=-4.77D-07 OVMax= 4.26D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.54D-06    CP:  9.99D-01  1.07D+00
 E= -2747.58987444821     Delta-E=       -0.000000019279 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58987444821     IErMin= 3 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 3.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-01 0.276D+00 0.738D+00
 Coeff:     -0.131D-01 0.276D+00 0.738D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=2.71D-04 DE=-1.93D-08 OVMax= 1.68D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.42D-07    CP:  9.99D-01  1.08D+00  1.21D+00
 E= -2747.58987445051     Delta-E=       -0.000000002296 Rises=F Damp=F
 DIIS: error= 9.40D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58987445051     IErMin= 4 ErrMin= 9.40D-07
 ErrMax= 9.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-09 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-03-0.124D+00 0.417D+00 0.707D+00
 Coeff:      0.282D-03-0.124D+00 0.417D+00 0.707D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.15D-07 MaxDP=8.80D-05 DE=-2.30D-09 OVMax= 1.26D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.82D-07    CP:  9.99D-01  1.08D+00  1.27D+00  6.95D-01
 E= -2747.58987445207     Delta-E=       -0.000000001566 Rises=F Damp=F
 DIIS: error= 7.72D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58987445207     IErMin= 5 ErrMin= 7.72D-07
 ErrMax= 7.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-10 BMatP= 5.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.571D-03-0.557D-01 0.122D+00 0.255D+00 0.678D+00
 Coeff:      0.571D-03-0.557D-01 0.122D+00 0.255D+00 0.678D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.33D-07 MaxDP=2.86D-05 DE=-1.57D-09 OVMax= 8.74D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.50D-07    CP:  9.99D-01  1.08D+00  1.31D+00  7.72D-01  1.16D+00
 E= -2747.58987445245     Delta-E=       -0.000000000381 Rises=F Damp=F
 DIIS: error= 7.25D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58987445245     IErMin= 6 ErrMin= 7.25D-07
 ErrMax= 7.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 4.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.341D-04 0.467D-01-0.170D+00-0.275D+00 0.135D+00 0.126D+01
 Coeff:     -0.341D-04 0.467D-01-0.170D+00-0.275D+00 0.135D+00 0.126D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.77D-07 MaxDP=7.29D-05 DE=-3.81D-10 OVMax= 1.83D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  9.99D-01  1.09D+00  1.27D+00  7.34D-01  2.11D+00
                    CP:  1.93D+00
 E= -2747.58987445304     Delta-E=       -0.000000000590 Rises=F Damp=F
 DIIS: error= 6.08D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58987445304     IErMin= 7 ErrMin= 6.08D-07
 ErrMax= 6.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 2.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.333D-03 0.504D-01-0.138D+00-0.250D+00-0.314D+00 0.548D+00
 Coeff-Com:  0.110D+01
 Coeff:     -0.333D-03 0.504D-01-0.138D+00-0.250D+00-0.314D+00 0.548D+00
 Coeff:      0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.78D-07 MaxDP=8.56D-05 DE=-5.90D-10 OVMax= 1.99D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  9.99D-01  1.09D+00  1.28D+00  7.97D-01  2.84D+00
                    CP:  3.00D+00  1.52D+00
 E= -2747.58987445359     Delta-E=       -0.000000000545 Rises=F Damp=F
 DIIS: error= 4.75D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58987445359     IErMin= 8 ErrMin= 4.75D-07
 ErrMax= 4.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-03-0.155D-01 0.926D-01 0.136D+00-0.401D+00-0.112D+01
 Coeff-Com:  0.822D+00 0.148D+01
 Coeff:     -0.228D-03-0.155D-01 0.926D-01 0.136D+00-0.401D+00-0.112D+01
 Coeff:      0.822D+00 0.148D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=1.43D-04 DE=-5.45D-10 OVMax= 3.57D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.91D-07    CP:  9.99D-01  1.10D+00  1.25D+00  8.33D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58987445420     Delta-E=       -0.000000000612 Rises=F Damp=F
 DIIS: error= 2.44D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58987445420     IErMin= 9 ErrMin= 2.44D-07
 ErrMax= 2.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-11 BMatP= 1.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-03-0.447D-01 0.144D+00 0.249D+00 0.162D-01-0.948D+00
 Coeff-Com: -0.379D+00 0.760D+00 0.120D+01
 Coeff:      0.129D-03-0.447D-01 0.144D+00 0.249D+00 0.162D-01-0.948D+00
 Coeff:     -0.379D+00 0.760D+00 0.120D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.26D-04 DE=-6.12D-10 OVMax= 2.95D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.92D-07    CP:  9.99D-01  1.11D+00  1.25D+00  9.01D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.87D+00
 E= -2747.58987445438     Delta-E=       -0.000000000179 Rises=F Damp=F
 DIIS: error= 5.45D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58987445438     IErMin=10 ErrMin= 5.45D-08
 ErrMax= 5.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-12 BMatP= 4.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.905D-04-0.105D-01 0.227D-01 0.458D-01 0.862D-01-0.353D-01
 Coeff-Com: -0.309D+00-0.619D-01 0.341D+00 0.920D+00
 Coeff:      0.905D-04-0.105D-01 0.227D-01 0.458D-01 0.862D-01-0.353D-01
 Coeff:     -0.309D+00-0.619D-01 0.341D+00 0.920D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.55D-07 MaxDP=3.53D-05 DE=-1.79D-10 OVMax= 6.59D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.14D-08    CP:  9.99D-01  1.11D+00  1.25D+00  9.23D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.09D+00  1.26D+00
 E= -2747.58987445439     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 4.02D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58987445439     IErMin=11 ErrMin= 4.02D-08
 ErrMax= 4.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-13 BMatP= 5.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-05 0.318D-02-0.124D-01-0.199D-01 0.145D-01 0.109D+00
 Coeff-Com: -0.236D-01-0.952D-01-0.856D-01 0.198D+00 0.913D+00
 Coeff:      0.362D-05 0.318D-02-0.124D-01-0.199D-01 0.145D-01 0.109D+00
 Coeff:     -0.236D-01-0.952D-01-0.856D-01 0.198D+00 0.913D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.03D-08 MaxDP=8.86D-06 DE=-1.36D-11 OVMax= 9.29D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.43D-09    CP:  9.99D-01  1.11D+00  1.25D+00  9.32D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.12D+00  1.30D+00
                    CP:  1.32D+00
 E= -2747.58987445445     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 3.66D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58987445445     IErMin=12 ErrMin= 3.66D-08
 ErrMax= 3.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-13 BMatP= 9.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-04 0.290D-02-0.834D-02-0.147D-01-0.907D-02 0.462D-01
 Coeff-Com:  0.398D-01-0.218D-01-0.902D-01-0.755D-01 0.353D+00 0.778D+00
 Coeff:     -0.134D-04 0.290D-02-0.834D-02-0.147D-01-0.907D-02 0.462D-01
 Coeff:      0.398D-01-0.218D-01-0.902D-01-0.755D-01 0.353D+00 0.778D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.56D-09 MaxDP=1.26D-06 DE=-5.09D-11 OVMax= 4.79D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.52D-09    CP:  9.99D-01  1.11D+00  1.25D+00  9.33D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.12D+00  1.32D+00
                    CP:  1.39D+00  1.18D+00
 E= -2747.58987445441     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 3.29D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.58987445445     IErMin=13 ErrMin= 3.29D-08
 ErrMax= 3.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-13 BMatP= 5.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-05-0.404D-02 0.144D-01 0.239D-01-0.889D-02-0.115D+00
 Coeff-Com:  0.288D-03 0.975D-01 0.113D+00-0.136D+00-0.940D+00-0.382D+00
 Coeff-Com:  0.234D+01
 Coeff:      0.254D-05-0.404D-02 0.144D-01 0.239D-01-0.889D-02-0.115D+00
 Coeff:      0.288D-03 0.975D-01 0.113D+00-0.136D+00-0.940D+00-0.382D+00
 Coeff:      0.234D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.90D-08 MaxDP=2.48D-06 DE= 3.73D-11 OVMax= 1.25D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.78D-09    CP:  9.99D-01  1.11D+00  1.25D+00  9.35D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.13D+00  1.33D+00
                    CP:  1.49D+00  1.85D+00  3.00D+00
 E= -2747.58987445442     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 2.08D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2747.58987445445     IErMin=14 ErrMin= 2.08D-08
 ErrMax= 2.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-13 BMatP= 3.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04-0.403D-02 0.128D-01 0.220D-01 0.374D-02-0.870D-01
 Coeff-Com: -0.280D-01 0.564D-01 0.121D+00-0.846D-02-0.708D+00-0.775D+00
 Coeff-Com:  0.112D+01 0.128D+01
 Coeff:      0.108D-04-0.403D-02 0.128D-01 0.220D-01 0.374D-02-0.870D-01
 Coeff:     -0.280D-01 0.564D-01 0.121D+00-0.846D-02-0.708D+00-0.775D+00
 Coeff:      0.112D+01 0.128D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=3.94D-06 DE=-8.19D-12 OVMax= 1.23D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.18D-09    CP:  9.99D-01  1.11D+00  1.25D+00  9.37D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.35D+00
                    CP:  1.62D+00  2.48D+00  3.00D+00  1.93D+00
 E= -2747.58987445446     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 9.05D-09 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58987445446     IErMin=15 ErrMin= 9.05D-09
 ErrMax= 9.05D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-14 BMatP= 1.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.504D-05-0.223D-03-0.177D-03 0.132D-03 0.792D-02 0.981D-02
 Coeff-Com: -0.149D-01-0.241D-01 0.148D-01 0.708D-01 0.814D-01-0.263D+00
 Coeff-Com: -0.575D+00 0.749D+00 0.943D+00
 Coeff:      0.504D-05-0.223D-03-0.177D-03 0.132D-03 0.792D-02 0.981D-02
 Coeff:     -0.149D-01-0.241D-01 0.148D-01 0.708D-01 0.814D-01-0.263D+00
 Coeff:     -0.575D+00 0.749D+00 0.943D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.39D-08 MaxDP=2.17D-06 DE=-4.27D-11 OVMax= 7.49D-07

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.56D-09    CP:  9.99D-01  1.11D+00  1.25D+00  9.39D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.36D+00
                    CP:  1.69D+00  2.82D+00  3.00D+00  2.50D+00  1.55D+00
 E= -2747.58987445439     Delta-E=        0.000000000069 Rises=F Damp=F
 DIIS: error= 1.96D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58987445446     IErMin=16 ErrMin= 1.96D-09
 ErrMax= 1.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 7.82D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-05 0.969D-03-0.325D-02-0.555D-02 0.140D-02 0.229D-01
 Coeff-Com:  0.608D-02-0.232D-01-0.243D-01 0.194D-01 0.197D+00 0.128D+00
 Coeff-Com: -0.419D+00-0.133D+00 0.222D+00 0.101D+01
 Coeff:     -0.151D-05 0.969D-03-0.325D-02-0.555D-02 0.140D-02 0.229D-01
 Coeff:      0.608D-02-0.232D-01-0.243D-01 0.194D-01 0.197D+00 0.128D+00
 Coeff:     -0.419D+00-0.133D+00 0.222D+00 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.32D-09 MaxDP=3.84D-07 DE= 6.91D-11 OVMax= 2.14D-07

 Error on total polarization charges =  0.01462
 SCF Done:  E(UBHandHLYP) =  -2747.58987445     A.U. after   16 cycles
            NFock= 16  Conv=0.33D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739181020473D+03 PE=-9.661635848460D+03 EE= 2.597577098001D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Wed Jul 28 23:27:22 2021, MaxMem=  4294967296 cpu:      2006.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18101336D+03


 **** Warning!!: The largest beta MO coefficient is  0.18058202D+03

 Leave Link  801 at Wed Jul 28 23:27:22 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 28 23:27:22 2021, MaxMem=  4294967296 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 28 23:27:22 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 28 23:31:20 2021, MaxMem=  4294967296 cpu:      3767.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.83D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.78D+00 5.51D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.19D-01 2.02D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.51D-03 6.83D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.80D-05 6.58D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-07 4.01D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.62D-09 4.81D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.65D-11 5.17D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-13 3.96D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.13D-15 3.35D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.01 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 28 23:47:48 2021, MaxMem=  4294967296 cpu:     15741.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Wed Jul 28 23:47:57 2021, MaxMem=  4294967296 cpu:       135.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 28 23:47:57 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 28 23:51:19 2021, MaxMem=  4294967296 cpu:      3223.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.12095847D+00-3.32803339D+00-5.19138498D-01
 Polarizability= 1.69231959D+02 9.07735049D-01 1.59496696D+02
                 6.08248481D+00 2.86827834D+00 1.36305658D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001124    0.000010960    0.000017151
      2        6          -0.000000388    0.000005607    0.000006167
      3        1          -0.000000597    0.000009279    0.000016928
      4        1          -0.000002792    0.000019101    0.000018159
      5        1           0.000000801    0.000006627    0.000024240
      6        6           0.000002249   -0.000004871    0.000006918
      7        7          -0.000003695    0.000009390   -0.000002964
      8        1          -0.000001998    0.000008248    0.000008027
      9        1          -0.000004048    0.000011617   -0.000007658
     10        1          -0.000005798    0.000018310   -0.000000433
     11        8           0.000004414   -0.000010281    0.000013374
     12        1           0.000004499   -0.000005516    0.000017291
     13        8           0.000002665   -0.000008613    0.000000870
     14        1          -0.000001948    0.000000731   -0.000014891
     15        8          -0.000001060    0.000006034    0.000001549
     16        1           0.000004739   -0.000017915   -0.000001115
     17        6           0.000000662   -0.000004758   -0.000009364
     18        6          -0.000001050    0.000002939    0.000000395
     19        6           0.000002186   -0.000013040   -0.000007059
     20        8          -0.000001157    0.000005576    0.000006557
     21        1           0.000003221   -0.000018040   -0.000014143
     22        1           0.000000598    0.000003867    0.000004450
     23        1          -0.000000513   -0.000008157   -0.000021532
     24        7           0.000000240   -0.000007137   -0.000013133
     25        1           0.000003255   -0.000014151   -0.000010459
     26        1           0.000001991   -0.000010551   -0.000004616
     27       29          -0.000001353    0.000001990   -0.000008943
     28       17          -0.000004000    0.000002754   -0.000025766
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000025766 RMS     0.000009397
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 28 23:51:19 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000002490 RMS     0.000000611
 Search for a local minimum.
 Step number  14 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .61079D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.43D-07 DEPred=-3.24D-09 R= 1.37D+02
 Trust test= 1.37D+02 RLast= 2.03D-03 DXMaxT set to 1.06D-01
 ITU=  0 -1  1 -1  1  1  0  0  0  0  1  0 -1  0
     Eigenvalues ---    0.00046   0.00235   0.00259   0.00303   0.00323
     Eigenvalues ---    0.00366   0.00590   0.01198   0.01292   0.01433
     Eigenvalues ---    0.01683   0.02998   0.03044   0.03233   0.03650
     Eigenvalues ---    0.03802   0.04082   0.04188   0.04409   0.04545
     Eigenvalues ---    0.04754   0.04771   0.04843   0.04941   0.04977
     Eigenvalues ---    0.05080   0.05515   0.05769   0.05790   0.06093
     Eigenvalues ---    0.07274   0.07386   0.08027   0.08874   0.09326
     Eigenvalues ---    0.09879   0.12308   0.12793   0.13280   0.13409
     Eigenvalues ---    0.13722   0.15054   0.16021   0.16428   0.16997
     Eigenvalues ---    0.17418   0.17940   0.18098   0.20368   0.21392
     Eigenvalues ---    0.24437   0.24722   0.25683   0.29703   0.30074
     Eigenvalues ---    0.31732   0.33208   0.34184   0.35923   0.36040
     Eigenvalues ---    0.36069   0.36243   0.36249   0.36389   0.36849
     Eigenvalues ---    0.36923   0.37095   0.47014   0.47498   0.47584
     Eigenvalues ---    0.47937   0.49817   0.51020   0.55652   0.56012
     Eigenvalues ---    0.76151   0.83351   0.90880
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-1.53020599D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  8.66D-08 SmlDif=  1.00D-05
 RMS Error=  0.2627460595D-05 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.72762    0.66776   -0.34964   -0.04458   -0.00117
 Iteration  1 RMS(Cart)=  0.00007581 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000002
 ITry= 1 IFail=0 DXMaxC= 3.04D-04 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88888   0.00000   0.00000   0.00000   0.00000   2.88888
    R2        2.04929   0.00000   0.00000   0.00000   0.00000   2.04929
    R3        2.05045   0.00000   0.00000   0.00000   0.00000   2.05045
    R4        2.04919   0.00000   0.00000   0.00000   0.00000   2.04919
    R5        2.86737   0.00000   0.00000   0.00000   0.00000   2.86737
    R6        2.78104   0.00000   0.00000   0.00000   0.00000   2.78104
    R7        2.05313   0.00000   0.00000   0.00000   0.00000   2.05313
    R8        2.48067   0.00000   0.00000   0.00000   0.00000   2.48067
    R9        2.28856   0.00000   0.00000   0.00000   0.00000   2.28856
   R10        1.90983   0.00000   0.00000   0.00000   0.00000   1.90983
   R11        1.90976   0.00000   0.00000   0.00000   0.00000   1.90976
   R12        3.83761   0.00000   0.00000   0.00000   0.00000   3.83761
   R13        1.81422   0.00000   0.00000   0.00000   0.00000   1.81422
   R14        2.05712   0.00000   0.00000   0.00000   0.00000   2.05712
   R15        2.30340   0.00000   0.00000   0.00000   0.00000   2.30340
   R16        3.91068   0.00000  -0.00003   0.00001  -0.00002   3.91065
   R17        2.05214   0.00000   0.00000   0.00000   0.00000   2.05214
   R18        2.86727   0.00000   0.00000   0.00000   0.00000   2.86726
   R19        2.87927   0.00000   0.00000   0.00000   0.00000   2.87928
   R20        2.77876   0.00000   0.00000   0.00000   0.00000   2.77875
   R21        2.46203   0.00000   0.00000   0.00000   0.00000   2.46203
   R22        2.04890   0.00000   0.00000   0.00000   0.00000   2.04890
   R23        2.05156   0.00000   0.00000   0.00000   0.00000   2.05156
   R24        1.81335   0.00000   0.00000   0.00000   0.00000   1.81335
   R25        1.90769   0.00000   0.00000   0.00000   0.00000   1.90769
   R26        1.91319   0.00000   0.00000   0.00000   0.00000   1.91319
   R27        3.82508   0.00000   0.00001   0.00000   0.00001   3.82509
   R28        4.31914   0.00000   0.00000   0.00000   0.00000   4.31914
    A1        1.93340   0.00000   0.00000   0.00000   0.00000   1.93340
    A2        1.90634   0.00000   0.00000   0.00000   0.00000   1.90634
    A3        1.93711   0.00000   0.00000   0.00000   0.00000   1.93711
    A4        1.90339   0.00000   0.00000   0.00000   0.00000   1.90339
    A5        1.90101   0.00000   0.00000   0.00000   0.00000   1.90101
    A6        1.88159   0.00000   0.00000   0.00000   0.00000   1.88159
    A7        1.91739   0.00000  -0.00001   0.00001   0.00000   1.91739
    A8        1.94045   0.00000   0.00000   0.00000   0.00000   1.94045
    A9        1.90733   0.00000   0.00000   0.00000   0.00000   1.90733
   A10        1.89016   0.00000   0.00000   0.00000   0.00000   1.89016
   A11        1.89184   0.00000   0.00000   0.00000   0.00000   1.89184
   A12        1.91600   0.00000   0.00000   0.00000   0.00000   1.91599
   A13        2.06095   0.00000   0.00000   0.00000  -0.00001   2.06094
   A14        2.13723   0.00000   0.00000   0.00000   0.00000   2.13723
   A15        2.08445   0.00000   0.00000   0.00000   0.00000   2.08446
   A16        1.92514   0.00000   0.00000   0.00000   0.00000   1.92514
   A17        1.91578   0.00000   0.00000   0.00000   0.00000   1.91579
   A18        1.99890   0.00000   0.00000   0.00000   0.00000   1.99890
   A19        1.84926   0.00000   0.00000   0.00000   0.00000   1.84926
   A20        1.82670   0.00000   0.00001   0.00000   0.00000   1.82670
   A21        1.94048   0.00000  -0.00001   0.00000  -0.00001   1.94047
   A22        1.98610   0.00000   0.00000   0.00000  -0.00001   1.98609
   A23        2.00125   0.00000   0.00000   0.00000   0.00000   2.00125
   A24        1.83248   0.00000   0.00000   0.00000   0.00000   1.83248
   A25        1.90960   0.00000   0.00000   0.00000   0.00000   1.90960
   A26        1.87758   0.00000   0.00000   0.00000   0.00000   1.87758
   A27        1.99259   0.00000  -0.00001   0.00000  -0.00001   1.99258
   A28        1.87013   0.00000   0.00000   0.00000   0.00000   1.87013
   A29        1.97305   0.00000   0.00001   0.00000   0.00001   1.97306
   A30        2.11693   0.00000   0.00000   0.00000   0.00000   2.11693
   A31        2.07102   0.00000   0.00000   0.00000   0.00000   2.07102
   A32        2.09465   0.00000   0.00000   0.00000  -0.00001   2.09464
   A33        1.94331   0.00000   0.00000   0.00000   0.00000   1.94331
   A34        1.89932   0.00000   0.00000   0.00000   0.00000   1.89932
   A35        1.89882   0.00000   0.00000   0.00000   0.00000   1.89882
   A36        1.90061   0.00000   0.00000   0.00000   0.00000   1.90062
   A37        1.95447   0.00000   0.00000   0.00000   0.00000   1.95447
   A38        1.86498   0.00000   0.00000   0.00000   0.00000   1.86498
   A39        1.98927   0.00000  -0.00001   0.00000  -0.00001   1.98925
   A40        1.92731   0.00000   0.00000   0.00000   0.00000   1.92731
   A41        1.92330   0.00000   0.00001   0.00000   0.00000   1.92330
   A42        1.97182   0.00000  -0.00001   0.00000  -0.00001   1.97181
   A43        1.85503   0.00000   0.00000   0.00000   0.00000   1.85503
   A44        1.92106   0.00000   0.00001   0.00000   0.00000   1.92106
   A45        1.86064   0.00000  -0.00001   0.00001   0.00000   1.86064
   A46        1.61143   0.00000  -0.00003   0.00000  -0.00002   1.61140
   A47        1.64747   0.00000   0.00000   0.00000   0.00000   1.64747
   A48        1.39136   0.00000   0.00000   0.00000   0.00000   1.39136
   A49        2.64958   0.00000   0.00007  -0.00001   0.00006   2.64964
   A50        1.67192   0.00000   0.00000  -0.00001   0.00000   1.67192
   A51        3.00278   0.00000  -0.00002   0.00000  -0.00002   3.00276
   A52        3.26048   0.00000  -0.00002  -0.00001  -0.00003   3.26045
    D1       -1.09866   0.00000  -0.00001  -0.00002  -0.00003  -1.09869
    D2        0.99336   0.00000  -0.00001  -0.00002  -0.00003   0.99333
    D3        3.11102   0.00000  -0.00001  -0.00002  -0.00003   3.11099
    D4        3.08767   0.00000  -0.00001  -0.00002  -0.00003   3.08764
    D5       -1.10350   0.00000  -0.00001  -0.00002  -0.00003  -1.10353
    D6        1.01417   0.00000  -0.00001  -0.00002  -0.00003   1.01414
    D7        1.01545   0.00000  -0.00001  -0.00002  -0.00003   1.01542
    D8        3.10747   0.00000  -0.00001  -0.00002  -0.00003   3.10744
    D9       -1.05805   0.00000  -0.00001  -0.00002  -0.00003  -1.05809
   D10       -1.31446   0.00000  -0.00003   0.00001  -0.00002  -1.31448
   D11        1.79114   0.00000  -0.00003   0.00001  -0.00002   1.79112
   D12        2.84636   0.00000  -0.00003   0.00001  -0.00002   2.84634
   D13       -0.33123   0.00000  -0.00003   0.00001  -0.00002  -0.33125
   D14        0.76856   0.00000  -0.00003   0.00001  -0.00002   0.76853
   D15       -2.40904   0.00000  -0.00003   0.00001  -0.00002  -2.40906
   D16        2.56598   0.00000  -0.00001  -0.00001  -0.00002   2.56597
   D17        0.53470   0.00000  -0.00001  -0.00001  -0.00002   0.53468
   D18       -1.66223   0.00000   0.00000  -0.00001  -0.00001  -1.66224
   D19       -1.60909   0.00000  -0.00002   0.00000  -0.00001  -1.60910
   D20        2.64281   0.00000  -0.00002   0.00000  -0.00002   2.64280
   D21        0.44589   0.00000  -0.00001   0.00000  -0.00001   0.44588
   D22        0.45340   0.00000  -0.00001   0.00000  -0.00001   0.45338
   D23       -1.57789   0.00000  -0.00001   0.00000  -0.00002  -1.57791
   D24        2.50837   0.00000   0.00000   0.00000  -0.00001   2.50836
   D25       -0.08894   0.00000   0.00000  -0.00001  -0.00001  -0.08894
   D26        3.08753   0.00000   0.00000  -0.00001  -0.00001   3.08753
   D27        1.32151   0.00000   0.00007  -0.00001   0.00006   1.32157
   D28       -2.29826   0.00000   0.00014  -0.00002   0.00012  -2.29815
   D29       -2.85147   0.00000   0.00008  -0.00001   0.00007  -2.85141
   D30       -0.18806   0.00000   0.00014  -0.00002   0.00012  -0.18794
   D31       -0.86249   0.00000   0.00008  -0.00002   0.00006  -0.86243
   D32        1.80092   0.00000   0.00015  -0.00003   0.00012   1.80104
   D33        0.03016   0.00000   0.00005   0.00001   0.00006   0.03022
   D34       -3.07447   0.00000   0.00004   0.00001   0.00005  -3.07442
   D35        3.06419   0.00000  -0.00006  -0.00001  -0.00007   3.06412
   D36       -0.19629   0.00000  -0.00003   0.00000  -0.00004  -0.19633
   D37        1.25296   0.00000  -0.00005  -0.00001  -0.00006   1.25289
   D38       -1.76561   0.00000  -0.00003  -0.00001  -0.00004  -1.76565
   D39        1.33853   0.00000  -0.00002  -0.00001  -0.00004   1.33850
   D40        2.42628   0.00000  -0.00003  -0.00001  -0.00004   2.42625
   D41       -0.75276   0.00000  -0.00002  -0.00001  -0.00003  -0.75279
   D42        0.22746   0.00000  -0.00003  -0.00001  -0.00004   0.22742
   D43       -2.95158   0.00000  -0.00003  -0.00001  -0.00004  -2.95162
   D44       -3.05687   0.00000   0.00001   0.00000   0.00001  -3.05686
   D45        1.13203   0.00000   0.00001   0.00000   0.00001   1.13204
   D46       -0.92658   0.00000   0.00001   0.00000   0.00001  -0.92657
   D47       -1.00945   0.00000   0.00001  -0.00001   0.00001  -1.00944
   D48       -3.10374   0.00000   0.00001  -0.00001   0.00001  -3.10373
   D49        1.12084   0.00000   0.00001  -0.00001   0.00001   1.12085
   D50        1.13435   0.00000   0.00001   0.00000   0.00001   1.13436
   D51       -0.95994   0.00000   0.00001   0.00000   0.00001  -0.95993
   D52       -3.01855   0.00000   0.00001   0.00000   0.00001  -3.01854
   D53       -0.56904   0.00000   0.00000   0.00001   0.00001  -0.56903
   D54       -2.61315   0.00000  -0.00001   0.00001   0.00001  -2.61315
   D55        1.59087   0.00000   0.00000   0.00001   0.00001   1.59088
   D56       -2.53155   0.00000  -0.00001   0.00001   0.00001  -2.53154
   D57        1.70753   0.00000  -0.00001   0.00001   0.00000   1.70753
   D58       -0.37163   0.00000   0.00000   0.00001   0.00001  -0.37162
   D59        1.54120   0.00000   0.00000   0.00001   0.00001   1.54121
   D60       -0.50291   0.00000   0.00000   0.00001   0.00001  -0.50291
   D61       -2.58207   0.00000   0.00001   0.00000   0.00001  -2.58206
   D62       -3.13684   0.00000  -0.00001   0.00000  -0.00001  -3.13685
   D63        0.04122   0.00000  -0.00001   0.00000  -0.00001   0.04121
   D64        0.31764   0.00000   0.00002   0.00000   0.00001   0.31766
   D65       -2.33316   0.00000  -0.00005   0.00001  -0.00005  -2.33320
   D66        2.48099   0.00000   0.00002  -0.00001   0.00001   2.48101
   D67       -0.16981   0.00000  -0.00005   0.00000  -0.00004  -0.16985
   D68       -1.79740   0.00000   0.00002  -0.00001   0.00001  -1.79739
   D69        1.83498   0.00000  -0.00005   0.00001  -0.00004   1.83494
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000304     0.001800     YES
 RMS     Displacement     0.000076     0.001200     YES
 Predicted change in Energy=-4.605079D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5287         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0844         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0851         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0844         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.5173         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.4717         -DE/DX =    0.0                 !
 ! R7    R(2,8)                  1.0865         -DE/DX =    0.0                 !
 ! R8    R(6,11)                 1.3127         -DE/DX =    0.0                 !
 ! R9    R(6,13)                 1.2111         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0106         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0106         -DE/DX =    0.0                 !
 ! R12   R(7,27)                 2.0308         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.96           -DE/DX =    0.0                 !
 ! R14   R(14,17)                1.0886         -DE/DX =    0.0                 !
 ! R15   R(15,18)                1.2189         -DE/DX =    0.0                 !
 ! R16   R(15,27)                2.0694         -DE/DX =    0.0                 !
 ! R17   R(16,19)                1.0859         -DE/DX =    0.0                 !
 ! R18   R(17,18)                1.5173         -DE/DX =    0.0                 !
 ! R19   R(17,19)                1.5236         -DE/DX =    0.0                 !
 ! R20   R(17,24)                1.4705         -DE/DX =    0.0                 !
 ! R21   R(18,20)                1.3028         -DE/DX =    0.0                 !
 ! R22   R(19,21)                1.0842         -DE/DX =    0.0                 !
 ! R23   R(19,26)                1.0856         -DE/DX =    0.0                 !
 ! R24   R(20,22)                0.9596         -DE/DX =    0.0                 !
 ! R25   R(23,24)                1.0095         -DE/DX =    0.0                 !
 ! R26   R(24,25)                1.0124         -DE/DX =    0.0                 !
 ! R27   R(24,27)                2.0241         -DE/DX =    0.0                 !
 ! R28   R(27,28)                2.2856         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              110.7755         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              109.2253         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              110.988          -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              109.0564         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              108.9197         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              107.8073         -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              109.8583         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              111.1795         -DE/DX =    0.0                 !
 ! A9    A(1,2,8)              109.282          -DE/DX =    0.0                 !
 ! A10   A(6,2,7)              108.2983         -DE/DX =    0.0                 !
 ! A11   A(6,2,8)              108.3945         -DE/DX =    0.0                 !
 ! A12   A(7,2,8)              109.7786         -DE/DX =    0.0                 !
 ! A13   A(2,6,11)             118.0837         -DE/DX =    0.0                 !
 ! A14   A(2,6,13)             122.4543         -DE/DX =    0.0                 !
 ! A15   A(11,6,13)            119.4303         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              110.3026         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             109.7663         -DE/DX =    0.0                 !
 ! A18   A(2,7,27)             114.5284         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             105.9547         -DE/DX =    0.0                 !
 ! A20   A(9,7,27)             104.6622         -DE/DX =    0.0                 !
 ! A21   A(10,7,27)            111.1814         -DE/DX =    0.0                 !
 ! A22   A(6,11,12)            113.795          -DE/DX =    0.0                 !
 ! A23   A(18,15,27)           114.663          -DE/DX =    0.0                 !
 ! A24   A(14,17,18)           104.9935         -DE/DX =    0.0                 !
 ! A25   A(14,17,19)           109.4122         -DE/DX =    0.0                 !
 ! A26   A(14,17,24)           107.5773         -DE/DX =    0.0                 !
 ! A27   A(18,17,19)           114.167          -DE/DX =    0.0                 !
 ! A28   A(18,17,24)           107.1506         -DE/DX =    0.0                 !
 ! A29   A(19,17,24)           113.0473         -DE/DX =    0.0                 !
 ! A30   A(15,18,17)           121.291          -DE/DX =    0.0                 !
 ! A31   A(15,18,20)           118.6606         -DE/DX =    0.0                 !
 ! A32   A(17,18,20)           120.0145         -DE/DX =    0.0                 !
 ! A33   A(16,19,17)           111.3436         -DE/DX =    0.0                 !
 ! A34   A(16,19,21)           108.8231         -DE/DX =    0.0                 !
 ! A35   A(16,19,26)           108.7942         -DE/DX =    0.0                 !
 ! A36   A(17,19,21)           108.8972         -DE/DX =    0.0                 !
 ! A37   A(17,19,26)           111.983          -DE/DX =    0.0                 !
 ! A38   A(21,19,26)           106.8555         -DE/DX =    0.0                 !
 ! A39   A(18,20,22)           113.9766         -DE/DX =    0.0                 !
 ! A40   A(17,24,23)           110.4264         -DE/DX =    0.0                 !
 ! A41   A(17,24,25)           110.1969         -DE/DX =    0.0                 !
 ! A42   A(17,24,27)           112.977          -DE/DX =    0.0                 !
 ! A43   A(23,24,25)           106.2851         -DE/DX =    0.0                 !
 ! A44   A(23,24,27)           110.0684         -DE/DX =    0.0                 !
 ! A45   A(25,24,27)           106.607          -DE/DX =    0.0                 !
 ! A46   A(7,27,15)             92.3279         -DE/DX =    0.0                 !
 ! A47   A(7,27,28)             94.3931         -DE/DX =    0.0                 !
 ! A48   A(15,27,24)            79.7188         -DE/DX =    0.0                 !
 ! A49   A(15,27,28)           151.8097         -DE/DX =    0.0                 !
 ! A50   A(24,27,28)            95.7938         -DE/DX =    0.0                 !
 ! A51   L(7,27,24,15,-1)      172.0467         -DE/DX =    0.0                 !
 ! A52   L(7,27,24,15,-2)      186.8117         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)            -62.9483         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,7)             56.9152         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,8)            178.2486         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)            176.9106         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,7)            -63.2259         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,8)             58.1075         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)             58.1811         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,7)            178.0446         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,8)            -60.622          -DE/DX =    0.0                 !
 ! D10   D(1,2,6,11)           -75.3127         -DE/DX =    0.0                 !
 ! D11   D(1,2,6,13)           102.6247         -DE/DX =    0.0                 !
 ! D12   D(7,2,6,11)           163.0846         -DE/DX =    0.0                 !
 ! D13   D(7,2,6,13)           -18.9779         -DE/DX =    0.0                 !
 ! D14   D(8,2,6,11)            44.035          -DE/DX =    0.0                 !
 ! D15   D(8,2,6,13)          -138.0276         -DE/DX =    0.0                 !
 ! D16   D(1,2,7,9)            147.02           -DE/DX =    0.0                 !
 ! D17   D(1,2,7,10)            30.636          -DE/DX =    0.0                 !
 ! D18   D(1,2,7,27)           -95.2386         -DE/DX =    0.0                 !
 ! D19   D(6,2,7,9)            -92.194          -DE/DX =    0.0                 !
 ! D20   D(6,2,7,10)           151.422          -DE/DX =    0.0                 !
 ! D21   D(6,2,7,27)            25.5474         -DE/DX =    0.0                 !
 ! D22   D(8,2,7,9)             25.9776         -DE/DX =    0.0                 !
 ! D23   D(8,2,7,10)           -90.4064         -DE/DX =    0.0                 !
 ! D24   D(8,2,7,27)           143.719          -DE/DX =    0.0                 !
 ! D25   D(2,6,11,12)           -5.0957         -DE/DX =    0.0                 !
 ! D26   D(13,6,11,12)         176.9027         -DE/DX =    0.0                 !
 ! D27   D(2,7,27,15)           75.7168         -DE/DX =    0.0                 !
 ! D28   D(2,7,27,28)         -131.6809         -DE/DX =    0.0                 !
 ! D29   D(9,7,27,15)         -163.3773         -DE/DX =    0.0                 !
 ! D30   D(9,7,27,28)          -10.775          -DE/DX =    0.0                 !
 ! D31   D(10,7,27,15)         -49.4172         -DE/DX =    0.0                 !
 ! D32   D(10,7,27,28)         103.1852         -DE/DX =    0.0                 !
 ! D33   D(27,15,18,17)          1.7283         -DE/DX =    0.0                 !
 ! D34   D(27,15,18,20)       -176.1544         -DE/DX =    0.0                 !
 ! D35   D(18,15,27,7)         175.5652         -DE/DX =    0.0                 !
 ! D36   D(18,15,27,24)        -11.2465         -DE/DX =    0.0                 !
 ! D37   D(18,15,27,28)         71.7891         -DE/DX =    0.0                 !
 ! D38   D(14,17,18,15)       -101.162          -DE/DX =    0.0                 !
 ! D39   D(14,17,18,20)         76.6924         -DE/DX =    0.0                 !
 ! D40   D(19,17,18,15)        139.0158         -DE/DX =    0.0                 !
 ! D41   D(19,17,18,20)        -43.1298         -DE/DX =    0.0                 !
 ! D42   D(24,17,18,15)         13.0326         -DE/DX =    0.0                 !
 ! D43   D(24,17,18,20)       -169.113          -DE/DX =    0.0                 !
 ! D44   D(14,17,19,16)       -175.1456         -DE/DX =    0.0                 !
 ! D45   D(14,17,19,21)         64.8605         -DE/DX =    0.0                 !
 ! D46   D(14,17,19,26)        -53.0891         -DE/DX =    0.0                 !
 ! D47   D(18,17,19,16)        -57.8371         -DE/DX =    0.0                 !
 ! D48   D(18,17,19,21)       -177.8309         -DE/DX =    0.0                 !
 ! D49   D(18,17,19,26)         64.2195         -DE/DX =    0.0                 !
 ! D50   D(24,17,19,16)         64.9935         -DE/DX =    0.0                 !
 ! D51   D(24,17,19,21)        -55.0003         -DE/DX =    0.0                 !
 ! D52   D(24,17,19,26)       -172.9499         -DE/DX =    0.0                 !
 ! D53   D(14,17,24,23)        -32.6036         -DE/DX =    0.0                 !
 ! D54   D(14,17,24,25)       -149.7225         -DE/DX =    0.0                 !
 ! D55   D(14,17,24,27)         91.1504         -DE/DX =    0.0                 !
 ! D56   D(18,17,24,23)       -145.0469         -DE/DX =    0.0                 !
 ! D57   D(18,17,24,25)         97.8341         -DE/DX =    0.0                 !
 ! D58   D(18,17,24,27)        -21.2929         -DE/DX =    0.0                 !
 ! D59   D(19,17,24,23)         88.3042         -DE/DX =    0.0                 !
 ! D60   D(19,17,24,25)        -28.8148         -DE/DX =    0.0                 !
 ! D61   D(19,17,24,27)       -147.9419         -DE/DX =    0.0                 !
 ! D62   D(15,18,20,22)       -179.7277         -DE/DX =    0.0                 !
 ! D63   D(17,18,20,22)          2.3618         -DE/DX =    0.0                 !
 ! D64   D(17,24,27,15)         18.1997         -DE/DX =    0.0                 !
 ! D65   D(17,24,27,28)       -133.6801         -DE/DX =    0.0                 !
 ! D66   D(23,24,27,15)        142.1505         -DE/DX =    0.0                 !
 ! D67   D(23,24,27,28)         -9.7293         -DE/DX =    0.0                 !
 ! D68   D(25,24,27,15)       -102.9836         -DE/DX =    0.0                 !
 ! D69   D(25,24,27,28)        105.1366         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   26       0.146 Angstoms.
 Leave Link  103 at Wed Jul 28 23:51:19 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.319822   -2.132979    1.075343
      2          6           0        2.587835   -0.753110    0.474388
      3          1           0        1.266540   -2.382781    1.010531
      4          1           0        2.620457   -2.133149    2.117915
      5          1           0        2.894578   -2.897457    0.564349
      6          6           0        2.243558   -0.758791   -1.003377
      7          7           0        1.775015    0.281183    1.134203
      8          1           0        3.642548   -0.514590    0.579781
      9          1           0        2.277788    1.157444    1.162125
     10          1           0        1.611207    0.024077    2.097726
     11          8           0        3.073404   -1.352930   -1.828952
     12          1           0        3.877193   -1.668773   -1.409606
     13          8           0        1.222436   -0.270972   -1.434652
     14          1           0       -3.316403    0.508741    0.441729
     15          8           0       -0.864209   -1.023642    0.851424
     16          1           0       -3.170243   -1.306412   -2.014293
     17          6           0       -2.747532   -0.079687   -0.276004
     18          6           0       -2.040992   -1.135194    0.553987
     19          6           0       -3.692046   -0.644046   -1.329992
     20          8           0       -2.702968   -2.165462    0.998682
     21          1           0       -4.118669    0.177122   -1.895000
     22          1           0       -3.621202   -2.188447    0.720974
     23          1           0       -2.039198    1.746163   -0.894078
     24          7           0       -1.708841    0.793652   -0.842251
     25          1           0       -1.497131    0.514509   -1.792117
     26          1           0       -4.521740   -1.184319   -0.884659
     27         29           0        0.033602    0.717746    0.185025
     28         17           0        0.351318    2.979630    0.267880
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528730   0.000000
     3  H    1.084438   2.165432   0.000000
     4  H    1.085052   2.146334   1.766835   0.000000
     5  H    1.084383   2.168042   1.764788   1.752963   0.000000
     6  C    2.493047   1.517348   2.765454   3.431235   2.730473
     7  N    2.475572   1.471665   2.714875   2.740705   3.417881
     8  H    2.148108   1.086471   3.053048   2.455658   2.497550
     9  H    3.291835   2.054101   3.684942   3.443684   4.144875
    10  H    2.490038   2.047693   2.663410   2.381725   3.540289
    11  O    3.100208   2.429184   3.519661   4.048661   2.854020
    12  H    2.969152   2.459739   3.630755   3.773385   2.524222
    13  O    3.312310   2.396081   3.231192   4.247693   3.700065
    14  H    6.256771   6.037662   5.448651   6.710849   7.084737
    15  O    3.379174   3.483095   2.532323   3.870129   4.209759
    16  H    6.353730   6.297233   5.476603   7.161763   6.779592
    17  C    5.632071   5.429800   4.803351   6.225982   6.362344
    18  C    4.503786   4.645252   3.564361   5.017060   5.240756
    19  C    6.644179   6.534875   5.752288   7.345283   7.214568
    20  O    5.023480   5.501111   3.975470   5.439906   5.661888
    21  H    7.457458   7.173321   6.632925   8.176592   8.042827
    22  H    5.951842   6.377549   4.900166   6.396312   6.556112
    23  H    6.158524   5.434014   5.621710   6.770048   6.930538
    24  N    5.335959   4.752624   4.730266   6.005961   6.065828
    25  H    5.458997   4.840542   4.887433   6.265219   6.039996
    26  H    7.179731   7.251139   6.207434   7.805556   7.748305
    27  Cu   3.761130   2.961631   3.437275   4.307608   4.625880
    28  Cl   5.537668   4.356375   5.490410   5.891700   6.410633
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.422875   0.000000
     8  H    2.126781   2.104357   0.000000
     9  H    2.891803   1.010640   2.235485   0.000000
    10  H    3.260304   1.010600   2.592424   1.613753   0.000000
    11  O    1.312715   3.624421   2.613185   3.985163   4.410551
    12  H    1.913597   3.833073   2.311894   4.142391   4.505753
    13  O    1.211055   2.685002   3.158201   3.146012   3.565934
    14  H    5.882868   5.143330   7.035145   5.677567   5.220974
    15  O    3.628863   2.957708   4.543543   3.837423   2.962881
    16  H    5.534536   6.073637   7.332826   6.770618   6.445244
    17  C    5.089325   4.751036   6.461782   5.371457   4.964269
    18  C    4.574323   4.111531   5.717381   4.927260   4.131053
    19  C    5.945691   6.067706   7.580255   6.715276   6.349813
    20  O    5.518612   5.104583   6.570117   5.989687   4.961258
    21  H    6.492215   6.627399   8.175543   7.156935   6.985468
    22  H    6.277954   5.948864   7.455454   6.796152   5.845410
    23  H    4.962735   4.561613   6.290112   4.817773   5.024135
    24  N    4.249411   4.038099   5.689555   4.476950   4.500936
    25  H    4.029412   4.395990   5.753368   4.836417   5.003315
    26  H    6.779707   6.772933   8.321582   7.477083   6.925885
    27  Cu   2.911420   2.030775   3.833925   2.486852   2.574576
    28  Cl   4.378636   3.171599   4.810307   2.798450   3.697425
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960045   0.000000
    13  O    2.179951   3.000368   0.000000
    14  H    7.032172   7.740597   4.972909   0.000000
    15  O    4.774687   5.292386   3.185396   2.920498   0.000000
    16  H    6.246571   7.082607   4.550138   3.057482   3.689186
    17  C    6.157604   6.906318   4.140012   1.088579   2.389363
    18  C    5.646490   6.258220   3.918103   2.083698   1.218906
    19  C    6.820762   7.638703   4.929734   2.146863   3.591564
    20  O    6.482453   7.024605   4.991894   2.799617   2.169441
    21  H    7.353322   8.220508   5.379602   2.492771   4.424500
    22  H    7.212347   7.812513   5.637753   2.728682   2.995797
    23  H    6.051204   6.850639   3.872895   2.224151   3.478391
    24  N    5.333972   6.131004   3.174390   2.077026   2.623833
    25  H    4.937457   5.813467   2.853210   2.880946   3.123269
    26  H    7.655477   8.429256   5.842282   2.465481   4.051832
    27  Cu   4.193352   4.797032   2.239251   3.366320   2.069441
    28  Cl   5.529695   6.070700   3.771455   4.425799   4.224242
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.169145   0.000000
    18  C    2.810799   1.517294   0.000000
    19  C    1.085945   1.523646   2.552760   0.000000
    20  O    3.167701   2.444845   1.302849   2.952237   0.000000
    21  H    1.764828   2.137082   3.469360   1.084232   3.983128
    22  H    2.909129   2.490810   1.906381   2.568395   0.959585
    23  H    3.442726   2.053651   3.224766   2.938542   4.395900
    24  N    2.814188   1.470454   2.404216   2.497593   3.624041
    25  H    2.482825   2.053087   2.919162   2.524571   4.052757
    26  H    1.765651   2.176807   2.868140   1.085637   2.795988
    27  Cu   4.381648   2.929701   2.805968   4.246199   4.057553
    28  Cl   5.998322   4.388405   4.768310   5.659771   6.027827
                   21         22         23         24         25
    21  H    0.000000
    22  H    3.561841   0.000000
    23  H    2.790687   4.537873   0.000000
    24  N    2.701048   3.872171   1.009505   0.000000
    25  H    2.645161   4.258318   1.617802   1.012416   0.000000
    26  H    1.742635   2.096974   3.840681   3.438978   3.585771
    27  Cu   4.675482   4.700083   2.553156   2.024145   2.508692
    28  Cl   5.702007   6.534158   2.930214   3.202365   3.706369
                   26         27         28
    26  H    0.000000
    27  Cu   5.051061   0.000000
    28  Cl   6.512566   2.285591   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.72D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.352225   -2.093513   -1.045330
      2          6           0       -2.594756   -0.704284   -0.455214
      3          1           0       -1.301682   -2.356810   -0.990205
      4          1           0       -2.665021   -2.099957   -2.084298
      5          1           0       -2.931104   -2.845095   -0.520058
      6          6           0       -2.233308   -0.699971    1.018449
      7          7           0       -1.775993    0.312399   -1.134757
      8          1           0       -3.647355   -0.452650   -0.550786
      9          1           0       -2.267326    1.195026   -1.165665
     10          1           0       -1.626921    0.043589   -2.097477
     11          8           0       -3.061282   -1.274693    1.859504
     12          1           0       -3.874067   -1.583827    1.452685
     13          8           0       -1.200791   -0.221690    1.432951
     14          1           0        3.325766    0.478278   -0.503579
     15          8           0        0.848722   -1.024954   -0.869440
     16          1           0        3.184172   -1.310350    1.972094
     17          6           0        2.757538   -0.095311    0.226569
     18          6           0        2.027314   -1.149380   -0.584537
     19          6           0        3.706716   -0.661869    1.275175
     20          8           0        2.670238   -2.192811   -1.026484
     21          1           0        4.150839    0.159037    1.826924
     22          1           0        3.591272   -2.225399   -0.759205
     23          1           0        2.080905    1.745931    0.834414
     24          7           0        1.737289    0.797484    0.795992
     25          1           0        1.533010    0.530629    1.751002
     26          1           0        4.523859   -1.217636    0.825723
     27         29           0       -0.017918    0.734865   -0.210234
     28         17           0       -0.306386    2.999888   -0.312139
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6118631      0.4002193      0.3094612
 Leave Link  202 at Wed Jul 28 23:51:19 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41965-102.75051 -39.82123 -34.89038 -34.87390
 Alpha  occ. eigenvalues --  -34.85043 -19.80242 -19.79192 -19.75834 -19.74283
 Alpha  occ. eigenvalues --  -14.88095 -14.87712 -10.79710 -10.78431 -10.68849
 Alpha  occ. eigenvalues --  -10.68199 -10.61651 -10.61162  -9.82845  -7.47913
 Alpha  occ. eigenvalues --   -7.47598  -7.47587  -4.80308  -3.26277  -3.23057
 Alpha  occ. eigenvalues --   -3.18307  -1.31952  -1.30534  -1.22743  -1.21356
 Alpha  occ. eigenvalues --   -1.09096  -1.08590  -0.91004  -0.90604  -0.86880
 Alpha  occ. eigenvalues --   -0.80725  -0.79481  -0.76986  -0.75618  -0.67272
 Alpha  occ. eigenvalues --   -0.65567  -0.64624  -0.63581  -0.62871  -0.61202
 Alpha  occ. eigenvalues --   -0.60893  -0.58976  -0.58596  -0.58210  -0.57310
 Alpha  occ. eigenvalues --   -0.55772  -0.54405  -0.53787  -0.53436  -0.52228
 Alpha  occ. eigenvalues --   -0.51236  -0.50910  -0.49398  -0.48432  -0.47834
 Alpha  occ. eigenvalues --   -0.46550  -0.46345  -0.44531  -0.43525  -0.43205
 Alpha  occ. eigenvalues --   -0.42309  -0.41226  -0.39814  -0.34793  -0.34560
 Alpha  occ. eigenvalues --   -0.34434
 Alpha virt. eigenvalues --   -0.00818   0.00189   0.01337   0.01693   0.01988
 Alpha virt. eigenvalues --    0.02548   0.03454   0.03674   0.04161   0.04889
 Alpha virt. eigenvalues --    0.05514   0.05956   0.06261   0.06848   0.07129
 Alpha virt. eigenvalues --    0.07465   0.08213   0.09181   0.09573   0.09624
 Alpha virt. eigenvalues --    0.09887   0.10611   0.11031   0.11654   0.12072
 Alpha virt. eigenvalues --    0.12148   0.12707   0.13181   0.13674   0.14302
 Alpha virt. eigenvalues --    0.14682   0.14851   0.15336   0.15705   0.16143
 Alpha virt. eigenvalues --    0.16357   0.16509   0.16747   0.17191   0.17781
 Alpha virt. eigenvalues --    0.18121   0.18371   0.18699   0.19048   0.19314
 Alpha virt. eigenvalues --    0.19576   0.20608   0.20808   0.21639   0.21967
 Alpha virt. eigenvalues --    0.22403   0.23022   0.23460   0.24348   0.24700
 Alpha virt. eigenvalues --    0.25002   0.25588   0.26063   0.26348   0.26795
 Alpha virt. eigenvalues --    0.26859   0.27183   0.28000   0.28910   0.29293
 Alpha virt. eigenvalues --    0.29605   0.30393   0.31116   0.31767   0.31952
 Alpha virt. eigenvalues --    0.32363   0.32736   0.33340   0.33856   0.34712
 Alpha virt. eigenvalues --    0.34951   0.36116   0.36710   0.37405   0.37789
 Alpha virt. eigenvalues --    0.37864   0.38811   0.39619   0.40618   0.40924
 Alpha virt. eigenvalues --    0.41712   0.42058   0.43139   0.43993   0.44602
 Alpha virt. eigenvalues --    0.44859   0.45306   0.45885   0.47674   0.48108
 Alpha virt. eigenvalues --    0.49003   0.50764   0.51879   0.52948   0.54275
 Alpha virt. eigenvalues --    0.55760   0.57481   0.58772   0.59061   0.60574
 Alpha virt. eigenvalues --    0.63300   0.67641   0.71649   0.72925   0.74651
 Alpha virt. eigenvalues --    0.76011   0.76391   0.78083   0.78662   0.79215
 Alpha virt. eigenvalues --    0.80426   0.81754   0.82015   0.83490   0.84717
 Alpha virt. eigenvalues --    0.85615   0.87045   0.87602   0.89224   0.90435
 Alpha virt. eigenvalues --    0.91970   0.93500   0.97516   0.97815   1.00540
 Alpha virt. eigenvalues --    1.01534   1.02384   1.02926   1.03298   1.05003
 Alpha virt. eigenvalues --    1.06190   1.07247   1.07766   1.09311   1.09556
 Alpha virt. eigenvalues --    1.10002   1.11924   1.12872   1.13758   1.14166
 Alpha virt. eigenvalues --    1.15674   1.16499   1.17835   1.18532   1.20447
 Alpha virt. eigenvalues --    1.20639   1.22438   1.23028   1.24355   1.26536
 Alpha virt. eigenvalues --    1.28327   1.28688   1.29814   1.30631   1.31628
 Alpha virt. eigenvalues --    1.34017   1.35371   1.35601   1.38842   1.39901
 Alpha virt. eigenvalues --    1.42041   1.42641   1.43467   1.45871   1.47004
 Alpha virt. eigenvalues --    1.47973   1.50433   1.52317   1.52769   1.54536
 Alpha virt. eigenvalues --    1.57149   1.59432   1.61050   1.62040   1.64794
 Alpha virt. eigenvalues --    1.66783   1.67943   1.69431   1.71271   1.72847
 Alpha virt. eigenvalues --    1.74651   1.77151   1.82230   1.82585   1.84257
 Alpha virt. eigenvalues --    1.85980   1.87370   1.89051   1.91455   1.92445
 Alpha virt. eigenvalues --    1.93853   1.94749   1.96996   1.97548   1.99130
 Alpha virt. eigenvalues --    2.00824   2.02281   2.04392   2.05175   2.07358
 Alpha virt. eigenvalues --    2.09008   2.09278   2.12763   2.13518   2.14706
 Alpha virt. eigenvalues --    2.15582   2.16579   2.17123   2.18602   2.20790
 Alpha virt. eigenvalues --    2.23938   2.24966   2.25456   2.26384   2.27372
 Alpha virt. eigenvalues --    2.31969   2.34260   2.35195   2.37147   2.38960
 Alpha virt. eigenvalues --    2.40035   2.41242   2.42929   2.44674   2.45374
 Alpha virt. eigenvalues --    2.45582   2.47701   2.48206   2.49510   2.50946
 Alpha virt. eigenvalues --    2.51549   2.52969   2.53748   2.55503   2.55860
 Alpha virt. eigenvalues --    2.57541   2.59919   2.61014   2.63694   2.65579
 Alpha virt. eigenvalues --    2.66749   2.66907   2.68703   2.69953   2.71589
 Alpha virt. eigenvalues --    2.73324   2.75857   2.76735   2.78436   2.80827
 Alpha virt. eigenvalues --    2.82057   2.82638   2.85016   2.85742   2.86642
 Alpha virt. eigenvalues --    2.87994   2.88383   2.89681   2.92159   2.94601
 Alpha virt. eigenvalues --    2.97750   2.98614   3.01389   3.01762   3.02417
 Alpha virt. eigenvalues --    3.03531   3.04562   3.07377   3.10364   3.11857
 Alpha virt. eigenvalues --    3.17453   3.18592   3.21356   3.24452   3.35370
 Alpha virt. eigenvalues --    3.37269   3.40258   3.41556   3.48769   3.50830
 Alpha virt. eigenvalues --    3.52565   3.54059   3.60251   3.60874   3.64313
 Alpha virt. eigenvalues --    3.64751   3.66819   3.68392   3.69595   3.74496
 Alpha virt. eigenvalues --    4.02981   4.12122   4.18670   4.47353   4.53281
 Alpha virt. eigenvalues --    4.56630   4.59198   4.64595   4.65785   4.68063
 Alpha virt. eigenvalues --    4.69946   4.78152   4.86284   4.91583   4.96605
 Alpha virt. eigenvalues --    5.01214  40.76487
  Beta  occ. eigenvalues -- -325.41924-102.74981 -39.79267 -34.85075 -34.84598
  Beta  occ. eigenvalues --  -34.84149 -19.80240 -19.79193 -19.75684 -19.74268
  Beta  occ. eigenvalues --  -14.87884 -14.87510 -10.79712 -10.78427 -10.68854
  Beta  occ. eigenvalues --  -10.68203 -10.61646 -10.61161  -9.82776  -7.47679
  Beta  occ. eigenvalues --   -7.47557  -7.47548  -4.73831  -3.15953  -3.15236
  Beta  occ. eigenvalues --   -3.14544  -1.31865  -1.30524  -1.22534  -1.21333
  Beta  occ. eigenvalues --   -1.08730  -1.08252  -0.90887  -0.90510  -0.86317
  Beta  occ. eigenvalues --   -0.80664  -0.79465  -0.76824  -0.75580  -0.67090
  Beta  occ. eigenvalues --   -0.64739  -0.63904  -0.62814  -0.62185  -0.60934
  Beta  occ. eigenvalues --   -0.58808  -0.58486  -0.57630  -0.57208  -0.54454
  Beta  occ. eigenvalues --   -0.53386  -0.51589  -0.51269  -0.51220  -0.50696
  Beta  occ. eigenvalues --   -0.50335  -0.49226  -0.48531  -0.47646  -0.46493
  Beta  occ. eigenvalues --   -0.46155  -0.44303  -0.44094  -0.43278  -0.42090
  Beta  occ. eigenvalues --   -0.41648  -0.39744  -0.37396  -0.34318  -0.34201
  Beta virt. eigenvalues --   -0.03969  -0.00777   0.00215   0.01374   0.01703
  Beta virt. eigenvalues --    0.01995   0.02558   0.03459   0.03697   0.04182
  Beta virt. eigenvalues --    0.04926   0.05531   0.05974   0.06295   0.06854
  Beta virt. eigenvalues --    0.07137   0.07474   0.08291   0.09191   0.09608
  Beta virt. eigenvalues --    0.09684   0.09947   0.10621   0.11040   0.11671
  Beta virt. eigenvalues --    0.12081   0.12183   0.12730   0.13198   0.13706
  Beta virt. eigenvalues --    0.14316   0.14694   0.14941   0.15355   0.15726
  Beta virt. eigenvalues --    0.16176   0.16400   0.16748   0.16760   0.17198
  Beta virt. eigenvalues --    0.17799   0.18147   0.18399   0.18733   0.19082
  Beta virt. eigenvalues --    0.19329   0.19621   0.20658   0.20845   0.21669
  Beta virt. eigenvalues --    0.22033   0.22458   0.23095   0.23495   0.24381
  Beta virt. eigenvalues --    0.24790   0.25045   0.25682   0.26113   0.26372
  Beta virt. eigenvalues --    0.26867   0.26921   0.27231   0.28039   0.29172
  Beta virt. eigenvalues --    0.29341   0.29636   0.30451   0.31153   0.31794
  Beta virt. eigenvalues --    0.31983   0.32377   0.32756   0.33369   0.33893
  Beta virt. eigenvalues --    0.34741   0.34992   0.36163   0.36760   0.37576
  Beta virt. eigenvalues --    0.37822   0.37949   0.38896   0.39695   0.40735
  Beta virt. eigenvalues --    0.40970   0.41840   0.42090   0.43181   0.44031
  Beta virt. eigenvalues --    0.44677   0.44888   0.45357   0.46023   0.47761
  Beta virt. eigenvalues --    0.48140   0.49065   0.50855   0.51925   0.53047
  Beta virt. eigenvalues --    0.54351   0.55905   0.57607   0.58844   0.59149
  Beta virt. eigenvalues --    0.60844   0.63866   0.67809   0.71923   0.72961
  Beta virt. eigenvalues --    0.74722   0.76148   0.76445   0.78169   0.78751
  Beta virt. eigenvalues --    0.79270   0.80475   0.81793   0.82067   0.83571
  Beta virt. eigenvalues --    0.84916   0.85648   0.87069   0.87800   0.89410
  Beta virt. eigenvalues --    0.90536   0.92097   0.93546   0.97647   0.97988
  Beta virt. eigenvalues --    1.00656   1.01811   1.02556   1.03125   1.03450
  Beta virt. eigenvalues --    1.05141   1.06430   1.07313   1.07945   1.09407
  Beta virt. eigenvalues --    1.09701   1.10162   1.12016   1.13008   1.13850
  Beta virt. eigenvalues --    1.14319   1.15965   1.16701   1.17912   1.18678
  Beta virt. eigenvalues --    1.20540   1.20701   1.22539   1.23117   1.24414
  Beta virt. eigenvalues --    1.26663   1.28411   1.28731   1.29902   1.30675
  Beta virt. eigenvalues --    1.31740   1.34043   1.35461   1.35646   1.38928
  Beta virt. eigenvalues --    1.39975   1.42237   1.42822   1.43607   1.45913
  Beta virt. eigenvalues --    1.47097   1.48049   1.50540   1.52366   1.52820
  Beta virt. eigenvalues --    1.54625   1.57253   1.59529   1.61114   1.62085
  Beta virt. eigenvalues --    1.64903   1.66928   1.68117   1.69491   1.71414
  Beta virt. eigenvalues --    1.72931   1.75284   1.77290   1.82322   1.82758
  Beta virt. eigenvalues --    1.84324   1.86066   1.87435   1.89157   1.91679
  Beta virt. eigenvalues --    1.92535   1.93989   1.94890   1.97085   1.97599
  Beta virt. eigenvalues --    1.99191   2.00914   2.02397   2.04575   2.05356
  Beta virt. eigenvalues --    2.07605   2.09231   2.09483   2.12837   2.13622
  Beta virt. eigenvalues --    2.14793   2.15748   2.16692   2.17314   2.18870
  Beta virt. eigenvalues --    2.21045   2.24129   2.25048   2.25523   2.26441
  Beta virt. eigenvalues --    2.27468   2.32708   2.34487   2.35422   2.37477
  Beta virt. eigenvalues --    2.39064   2.40252   2.41347   2.43198   2.44970
  Beta virt. eigenvalues --    2.45764   2.46198   2.47933   2.48373   2.49600
  Beta virt. eigenvalues --    2.51148   2.51800   2.53189   2.53970   2.55741
  Beta virt. eigenvalues --    2.56139   2.57775   2.61063   2.61238   2.64353
  Beta virt. eigenvalues --    2.66398   2.67048   2.67469   2.68873   2.70128
  Beta virt. eigenvalues --    2.71985   2.73563   2.76250   2.76825   2.78641
  Beta virt. eigenvalues --    2.81064   2.82427   2.82878   2.85053   2.85888
  Beta virt. eigenvalues --    2.86731   2.88180   2.88592   2.91520   2.93081
  Beta virt. eigenvalues --    2.95278   2.98924   2.98970   3.01421   3.02002
  Beta virt. eigenvalues --    3.02594   3.04252   3.05516   3.07522   3.10510
  Beta virt. eigenvalues --    3.12179   3.17485   3.18797   3.21449   3.24503
  Beta virt. eigenvalues --    3.35402   3.37388   3.40274   3.41559   3.48882
  Beta virt. eigenvalues --    3.50898   3.52695   3.54093   3.60268   3.60878
  Beta virt. eigenvalues --    3.64336   3.64764   3.66841   3.68441   3.69667
  Beta virt. eigenvalues --    3.74580   4.03626   4.13713   4.20386   4.47430
  Beta virt. eigenvalues --    4.53329   4.56695   4.59336   4.64627   4.65883
  Beta virt. eigenvalues --    4.68108   4.70021   4.78245   4.86348   4.91611
  Beta virt. eigenvalues --    4.96703   5.01307  40.78406
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.831469  -0.866720   0.318234   0.453943   0.465121   0.263354
     2  C   -0.866720   7.731032   0.100757  -0.098776  -0.121802  -0.778485
     3  H    0.318234   0.100757   0.560358  -0.051475  -0.043286  -0.078408
     4  H    0.453943  -0.098776  -0.051475   0.519958  -0.014143   0.017648
     5  H    0.465121  -0.121802  -0.043286  -0.014143   0.520636   0.014551
     6  C    0.263354  -0.778485  -0.078408   0.017648   0.014551   5.469874
     7  N    0.306793  -0.615492  -0.040424   0.006673   0.020050   0.178928
     8  H   -0.137584   0.674488   0.028918  -0.023286  -0.015230  -0.174838
     9  H   -0.003734  -0.032697   0.000503   0.000669  -0.001494   0.007182
    10  H    0.021082  -0.082050  -0.005765   0.003732   0.002102   0.020364
    11  O    0.012572  -0.087334  -0.003303   0.001285   0.009472   0.272168
    12  H   -0.003243   0.024356  -0.000356   0.003314   0.000301  -0.031893
    13  O   -0.024788  -0.114330   0.004940  -0.000142   0.000076   0.487363
    14  H   -0.000265   0.001868   0.000144   0.000058  -0.000067  -0.002490
    15  O    0.013893  -0.015747  -0.010992   0.002062   0.001100   0.013238
    16  H    0.000041  -0.001007   0.000649   0.000019  -0.000103  -0.000744
    17  C    0.005377  -0.005304  -0.017562   0.001024  -0.000334  -0.016459
    18  C    0.024850  -0.030374  -0.012795   0.003614   0.001919   0.028289
    19  C   -0.005533   0.015424  -0.000174  -0.000556   0.000508  -0.010331
    20  O   -0.002511   0.005386  -0.002690   0.000162  -0.000145  -0.000698
    21  H    0.000160  -0.000410  -0.000128  -0.000015   0.000024  -0.000022
    22  H    0.002027  -0.003012   0.000044   0.000003   0.000131   0.001581
    23  H    0.000453  -0.002837   0.000055  -0.000003   0.000004   0.003722
    24  N    0.000396   0.012234   0.000714  -0.000320   0.000332   0.016345
    25  H   -0.002239   0.007677   0.000212  -0.000028   0.000103   0.004716
    26  H   -0.000086   0.000078  -0.000259  -0.000007  -0.000003   0.000292
    27  Cu  -0.183344   0.398788   0.056863  -0.010636  -0.002839  -0.319139
    28  Cl  -0.000818  -0.018625  -0.001207  -0.000751   0.000587   0.017280
               7          8          9         10         11         12
     1  C    0.306793  -0.137584  -0.003734   0.021082   0.012572  -0.003243
     2  C   -0.615492   0.674488  -0.032697  -0.082050  -0.087334   0.024356
     3  H   -0.040424   0.028918   0.000503  -0.005765  -0.003303  -0.000356
     4  H    0.006673  -0.023286   0.000669   0.003732   0.001285   0.003314
     5  H    0.020050  -0.015230  -0.001494   0.002102   0.009472   0.000301
     6  C    0.178928  -0.174838   0.007182   0.020364   0.272168  -0.031893
     7  N    7.316967  -0.159026   0.326074   0.366784   0.009343   0.006524
     8  H   -0.159026   0.566583  -0.003400  -0.001995   0.004468  -0.012832
     9  H    0.326074  -0.003400   0.318051  -0.019685  -0.001288   0.001314
    10  H    0.366784  -0.001995  -0.019685   0.342062  -0.000417  -0.000410
    11  O    0.009343   0.004468  -0.001288  -0.000417   8.076972   0.221564
    12  H    0.006524  -0.012832   0.001314  -0.000410   0.221564   0.352347
    13  O    0.021386  -0.000413   0.001663   0.003441  -0.074913   0.010068
    14  H    0.003697   0.000134   0.000310   0.000358   0.000046   0.000000
    15  O    0.002307  -0.002373   0.002303  -0.005488   0.000490   0.000560
    16  H    0.000791  -0.000039   0.000072   0.000097  -0.000023   0.000005
    17  C    0.014029   0.001186   0.001043   0.002265   0.000549  -0.000450
    18  C    0.009236  -0.003885  -0.000840   0.004418   0.003860   0.001119
    19  C   -0.013832   0.000737  -0.001305  -0.000039  -0.000052  -0.000216
    20  O   -0.002947   0.000137  -0.000034  -0.000080  -0.000026   0.000010
    21  H    0.000612   0.000009  -0.000011   0.000092   0.000032  -0.000005
    22  H    0.000967  -0.000084   0.000013   0.000170   0.000066   0.000035
    23  H    0.000258  -0.000179  -0.000318   0.000188   0.000012  -0.000023
    24  N   -0.001519   0.000880  -0.003170   0.000961   0.000579   0.000189
    25  H   -0.000704   0.000180   0.000445  -0.000248  -0.001312   0.000332
    26  H   -0.000743   0.000006  -0.000046  -0.000087  -0.000018  -0.000008
    27  Cu  -0.300908   0.056923  -0.020746  -0.021477  -0.017430  -0.009860
    28  Cl  -0.018421  -0.001787   0.005668  -0.001621  -0.001279   0.000075
              13         14         15         16         17         18
     1  C   -0.024788  -0.000265   0.013893   0.000041   0.005377   0.024850
     2  C   -0.114330   0.001868  -0.015747  -0.001007  -0.005304  -0.030374
     3  H    0.004940   0.000144  -0.010992   0.000649  -0.017562  -0.012795
     4  H   -0.000142   0.000058   0.002062   0.000019   0.001024   0.003614
     5  H    0.000076  -0.000067   0.001100  -0.000103  -0.000334   0.001919
     6  C    0.487363  -0.002490   0.013238  -0.000744  -0.016459   0.028289
     7  N    0.021386   0.003697   0.002307   0.000791   0.014029   0.009236
     8  H   -0.000413   0.000134  -0.002373  -0.000039   0.001186  -0.003885
     9  H    0.001663   0.000310   0.002303   0.000072   0.001043  -0.000840
    10  H    0.003441   0.000358  -0.005488   0.000097   0.002265   0.004418
    11  O   -0.074913   0.000046   0.000490  -0.000023   0.000549   0.003860
    12  H    0.010068   0.000000   0.000560   0.000005  -0.000450   0.001119
    13  O    7.995396   0.001486  -0.021986  -0.000144   0.024487  -0.014480
    14  H    0.001486   0.489766   0.003267   0.007026   0.378396  -0.043948
    15  O   -0.021986   0.003267   8.061725   0.000131  -0.167585   0.359124
    16  H   -0.000144   0.007026   0.000131   0.514494  -0.035951   0.008335
    17  C    0.024487   0.378396  -0.167585  -0.035951   6.630660  -0.756554
    18  C   -0.014480  -0.043948   0.359124   0.008335  -0.756554   5.868122
    19  C    0.001726  -0.034151   0.004794   0.358552   0.120309  -0.029042
    20  O    0.000548   0.000652  -0.071047  -0.002530  -0.037154   0.333985
    21  H    0.000594  -0.005597  -0.000795  -0.032398  -0.060327  -0.032292
    22  H    0.000278  -0.002794   0.008008  -0.004209   0.017318  -0.034630
    23  H   -0.000684  -0.004139   0.000807   0.005317  -0.068907   0.023426
    24  N   -0.011402  -0.043672   0.010212  -0.000015  -0.088431   0.206487
    25  H    0.000731   0.007010   0.007714   0.000462  -0.100904   0.045719
    26  H   -0.000340  -0.014255  -0.000611  -0.034386  -0.071796   0.033978
    27  Cu   0.136802   0.021601   0.205427   0.015778   0.292718  -0.675857
    28  Cl  -0.021193  -0.005749  -0.001328  -0.000450  -0.005392  -0.018185
              19         20         21         22         23         24
     1  C   -0.005533  -0.002511   0.000160   0.002027   0.000453   0.000396
     2  C    0.015424   0.005386  -0.000410  -0.003012  -0.002837   0.012234
     3  H   -0.000174  -0.002690  -0.000128   0.000044   0.000055   0.000714
     4  H   -0.000556   0.000162  -0.000015   0.000003  -0.000003  -0.000320
     5  H    0.000508  -0.000145   0.000024   0.000131   0.000004   0.000332
     6  C   -0.010331  -0.000698  -0.000022   0.001581   0.003722   0.016345
     7  N   -0.013832  -0.002947   0.000612   0.000967   0.000258  -0.001519
     8  H    0.000737   0.000137   0.000009  -0.000084  -0.000179   0.000880
     9  H   -0.001305  -0.000034  -0.000011   0.000013  -0.000318  -0.003170
    10  H   -0.000039  -0.000080   0.000092   0.000170   0.000188   0.000961
    11  O   -0.000052  -0.000026   0.000032   0.000066   0.000012   0.000579
    12  H   -0.000216   0.000010  -0.000005   0.000035  -0.000023   0.000189
    13  O    0.001726   0.000548   0.000594   0.000278  -0.000684  -0.011402
    14  H   -0.034151   0.000652  -0.005597  -0.002794  -0.004139  -0.043672
    15  O    0.004794  -0.071047  -0.000795   0.008008   0.000807   0.010212
    16  H    0.358552  -0.002530  -0.032398  -0.004209   0.005317  -0.000015
    17  C    0.120309  -0.037154  -0.060327   0.017318  -0.068907  -0.088431
    18  C   -0.029042   0.333985  -0.032292  -0.034630   0.023426   0.206487
    19  C    5.402521  -0.020758   0.466367   0.003278  -0.014871  -0.065176
    20  O   -0.020758   7.991942   0.000504   0.210438  -0.000213   0.005367
    21  H    0.466367   0.000504   0.504976   0.004752  -0.004109  -0.015630
    22  H    0.003278   0.210438   0.004752   0.360926  -0.000929   0.002984
    23  H   -0.014871  -0.000213  -0.004109  -0.000929   0.323164   0.345969
    24  N   -0.065176   0.005367  -0.015630   0.002984   0.345969   7.129918
    25  H    0.014447   0.000371  -0.003677   0.000703  -0.018422   0.365235
    26  H    0.407927   0.002090  -0.027188   0.000605  -0.000305   0.016742
    27  Cu  -0.060118  -0.034697   0.004512  -0.011308  -0.003997  -0.298420
    28  Cl   0.004168  -0.000593   0.000513  -0.000191   0.006730  -0.000042
              25         26         27         28
     1  C   -0.002239  -0.000086  -0.183344  -0.000818
     2  C    0.007677   0.000078   0.398788  -0.018625
     3  H    0.000212  -0.000259   0.056863  -0.001207
     4  H   -0.000028  -0.000007  -0.010636  -0.000751
     5  H    0.000103  -0.000003  -0.002839   0.000587
     6  C    0.004716   0.000292  -0.319139   0.017280
     7  N   -0.000704  -0.000743  -0.300908  -0.018421
     8  H    0.000180   0.000006   0.056923  -0.001787
     9  H    0.000445  -0.000046  -0.020746   0.005668
    10  H   -0.000248  -0.000087  -0.021477  -0.001621
    11  O   -0.001312  -0.000018  -0.017430  -0.001279
    12  H    0.000332  -0.000008  -0.009860   0.000075
    13  O    0.000731  -0.000340   0.136802  -0.021193
    14  H    0.007010  -0.014255   0.021601  -0.005749
    15  O    0.007714  -0.000611   0.205427  -0.001328
    16  H    0.000462  -0.034386   0.015778  -0.000450
    17  C   -0.100904  -0.071796   0.292718  -0.005392
    18  C    0.045719   0.033978  -0.675857  -0.018185
    19  C    0.014447   0.407927  -0.060118   0.004168
    20  O    0.000371   0.002090  -0.034697  -0.000593
    21  H   -0.003677  -0.027188   0.004512   0.000513
    22  H    0.000703   0.000605  -0.011308  -0.000191
    23  H   -0.018422  -0.000305  -0.003997   0.006730
    24  N    0.365235   0.016742  -0.298420  -0.000042
    25  H    0.337426  -0.000216  -0.067294  -0.006835
    26  H   -0.000216   0.557168  -0.008064   0.000510
    27  Cu  -0.067294  -0.008064  29.712808   0.117065
    28  Cl  -0.006835   0.000510   0.117065  17.472897
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.002761  -0.004144  -0.000554   0.000321   0.000770  -0.002424
     2  C   -0.004144  -0.018942  -0.000370  -0.000868  -0.000633   0.035828
     3  H   -0.000554  -0.000370   0.000038  -0.000054  -0.000050   0.001728
     4  H    0.000321  -0.000868  -0.000054  -0.000286   0.000168  -0.000178
     5  H    0.000770  -0.000633  -0.000050   0.000168  -0.000072  -0.000289
     6  C   -0.002424   0.035828   0.001728  -0.000178  -0.000289  -0.039326
     7  N   -0.003674   0.003691   0.001376  -0.000027   0.000030  -0.005834
     8  H   -0.001137  -0.000187  -0.000057   0.000045  -0.000128   0.004599
     9  H   -0.000132   0.000727  -0.000022  -0.000043   0.000022  -0.000583
    10  H    0.001514  -0.001936  -0.000167   0.000339  -0.000025  -0.000603
    11  O    0.000788  -0.001424  -0.000109   0.000058   0.000042   0.000504
    12  H   -0.000728   0.001417   0.000088  -0.000061  -0.000039  -0.000367
    13  O    0.003346  -0.010666  -0.000725   0.000225   0.000016   0.007460
    14  H   -0.000020  -0.000263  -0.000020   0.000003  -0.000003   0.000385
    15  O    0.005458  -0.013026  -0.001253   0.000092   0.000078   0.002962
    16  H    0.000008  -0.000196  -0.000014   0.000001  -0.000002   0.000272
    17  C   -0.001508  -0.003482  -0.000028  -0.000078  -0.000023   0.008062
    18  C    0.001193   0.003251   0.000122   0.000134   0.000012  -0.007459
    19  C    0.000282   0.000246  -0.000014   0.000023  -0.000003  -0.000909
    20  O    0.000458  -0.000836  -0.000215   0.000005   0.000010   0.000279
    21  H   -0.000011  -0.000060  -0.000001   0.000000  -0.000001   0.000104
    22  H   -0.000062  -0.000040   0.000017  -0.000004  -0.000004   0.000153
    23  H    0.000057  -0.000082  -0.000014   0.000006  -0.000001  -0.000001
    24  N   -0.000580   0.004192   0.000291  -0.000003  -0.000010  -0.002436
    25  H    0.000181  -0.000006  -0.000010  -0.000002  -0.000001  -0.000662
    26  H    0.000015   0.000135   0.000010   0.000000   0.000003  -0.000221
    27  Cu  -0.004027   0.006589   0.000453   0.000054   0.000067   0.003356
    28  Cl   0.001524  -0.004271  -0.000207   0.000051   0.000013  -0.001283
               7          8          9         10         11         12
     1  C   -0.003674  -0.001137  -0.000132   0.001514   0.000788  -0.000728
     2  C    0.003691  -0.000187   0.000727  -0.001936  -0.001424   0.001417
     3  H    0.001376  -0.000057  -0.000022  -0.000167  -0.000109   0.000088
     4  H   -0.000027   0.000045  -0.000043   0.000339   0.000058  -0.000061
     5  H    0.000030  -0.000128   0.000022  -0.000025   0.000042  -0.000039
     6  C   -0.005834   0.004599  -0.000583  -0.000603   0.000504  -0.000367
     7  N    0.150892  -0.001098  -0.003509  -0.003754   0.000382  -0.000124
     8  H   -0.001098   0.001819   0.000100  -0.000282  -0.000209   0.000288
     9  H   -0.003509   0.000100  -0.002761   0.000539   0.000073  -0.000018
    10  H   -0.003754  -0.000282   0.000539  -0.002159   0.000007   0.000002
    11  O    0.000382  -0.000209   0.000073   0.000007  -0.000218  -0.000272
    12  H   -0.000124   0.000288  -0.000018   0.000002  -0.000272   0.000321
    13  O   -0.008314  -0.000897   0.000319   0.000086   0.000614  -0.000022
    14  H    0.000166  -0.000015   0.000001  -0.000021  -0.000003   0.000002
    15  O   -0.018090  -0.000253  -0.000047   0.001589   0.000150  -0.000048
    16  H    0.000040  -0.000006   0.000001  -0.000002  -0.000005   0.000002
    17  C    0.002458  -0.000208  -0.000121   0.000138  -0.000132   0.000049
    18  C   -0.002440   0.000139   0.000262  -0.000196   0.000139  -0.000050
    19  C   -0.000555   0.000019   0.000024   0.000011   0.000005  -0.000010
    20  O   -0.000128  -0.000008  -0.000011   0.000064   0.000001  -0.000001
    21  H    0.000037  -0.000003   0.000000  -0.000004   0.000000   0.000001
    22  H    0.000081  -0.000006  -0.000002  -0.000010   0.000000   0.000002
    23  H   -0.000400  -0.000004  -0.000001   0.000014   0.000002  -0.000001
    24  N    0.008614   0.000066   0.000014  -0.000500  -0.000009   0.000001
    25  H   -0.000438  -0.000004  -0.000036   0.000056   0.000062  -0.000005
    26  H   -0.000083   0.000006   0.000002   0.000007   0.000001  -0.000002
    27  Cu  -0.023367  -0.000651   0.001913   0.001848  -0.000750  -0.000114
    28  Cl  -0.015724  -0.000013   0.000260   0.000451   0.000111  -0.000009
              13         14         15         16         17         18
     1  C    0.003346  -0.000020   0.005458   0.000008  -0.001508   0.001193
     2  C   -0.010666  -0.000263  -0.013026  -0.000196  -0.003482   0.003251
     3  H   -0.000725  -0.000020  -0.001253  -0.000014  -0.000028   0.000122
     4  H    0.000225   0.000003   0.000092   0.000001  -0.000078   0.000134
     5  H    0.000016  -0.000003   0.000078  -0.000002  -0.000023   0.000012
     6  C    0.007460   0.000385   0.002962   0.000272   0.008062  -0.007459
     7  N   -0.008314   0.000166  -0.018090   0.000040   0.002458  -0.002440
     8  H   -0.000897  -0.000015  -0.000253  -0.000006  -0.000208   0.000139
     9  H    0.000319   0.000001  -0.000047   0.000001  -0.000121   0.000262
    10  H    0.000086  -0.000021   0.001589  -0.000002   0.000138  -0.000196
    11  O    0.000614  -0.000003   0.000150  -0.000005  -0.000132   0.000139
    12  H   -0.000022   0.000002  -0.000048   0.000002   0.000049  -0.000050
    13  O    0.008653  -0.000151   0.005627  -0.000090  -0.003255   0.002915
    14  H   -0.000151  -0.000827  -0.000221  -0.000167  -0.003836   0.003858
    15  O    0.005627  -0.000221   0.073353  -0.000029  -0.008620   0.005445
    16  H   -0.000090  -0.000167  -0.000029  -0.000308  -0.001733   0.001597
    17  C   -0.003255  -0.003836  -0.008620  -0.001733  -0.049472   0.051799
    18  C    0.002915   0.003858   0.005445   0.001597   0.051799  -0.050140
    19  C    0.000405   0.000295   0.002340   0.000272   0.003120  -0.005009
    20  O    0.000045  -0.000171   0.000461  -0.000042  -0.003703   0.000765
    21  H   -0.000035  -0.000214  -0.000141  -0.000139  -0.000627   0.001462
    22  H   -0.000034  -0.000259  -0.000329  -0.000114  -0.001621   0.003169
    23  H    0.000167   0.000108   0.000463  -0.000004   0.000144   0.000158
    24  N   -0.003865   0.001181  -0.017778   0.000474   0.011318  -0.016019
    25  H    0.000787   0.000207   0.000012   0.000185   0.002443  -0.002004
    26  H    0.000062   0.000606   0.000359   0.000430   0.003109  -0.004935
    27  Cu  -0.006992  -0.000737  -0.023715  -0.000393  -0.010131   0.010763
    28  Cl   0.003382   0.000018   0.005375   0.000007   0.001576  -0.001031
              19         20         21         22         23         24
     1  C    0.000282   0.000458  -0.000011  -0.000062   0.000057  -0.000580
     2  C    0.000246  -0.000836  -0.000060  -0.000040  -0.000082   0.004192
     3  H   -0.000014  -0.000215  -0.000001   0.000017  -0.000014   0.000291
     4  H    0.000023   0.000005   0.000000  -0.000004   0.000006  -0.000003
     5  H   -0.000003   0.000010  -0.000001  -0.000004  -0.000001  -0.000010
     6  C   -0.000909   0.000279   0.000104   0.000153  -0.000001  -0.002436
     7  N   -0.000555  -0.000128   0.000037   0.000081  -0.000400   0.008614
     8  H    0.000019  -0.000008  -0.000003  -0.000006  -0.000004   0.000066
     9  H    0.000024  -0.000011   0.000000  -0.000002  -0.000001   0.000014
    10  H    0.000011   0.000064  -0.000004  -0.000010   0.000014  -0.000500
    11  O    0.000005   0.000001   0.000000   0.000000   0.000002  -0.000009
    12  H   -0.000010  -0.000001   0.000001   0.000002  -0.000001   0.000001
    13  O    0.000405   0.000045  -0.000035  -0.000034   0.000167  -0.003865
    14  H    0.000295  -0.000171  -0.000214  -0.000259   0.000108   0.001181
    15  O    0.002340   0.000461  -0.000141  -0.000329   0.000463  -0.017778
    16  H    0.000272  -0.000042  -0.000139  -0.000114  -0.000004   0.000474
    17  C    0.003120  -0.003703  -0.000627  -0.001621   0.000144   0.011318
    18  C   -0.005009   0.000765   0.001462   0.003169   0.000158  -0.016019
    19  C    0.001620   0.001306   0.000073  -0.000466  -0.000092  -0.003583
    20  O    0.001306   0.002592  -0.000063  -0.001016   0.000049   0.000363
    21  H    0.000073  -0.000063   0.000179  -0.000019  -0.000047  -0.000204
    22  H   -0.000466  -0.001016  -0.000019   0.000842  -0.000029   0.000295
    23  H   -0.000092   0.000049  -0.000047  -0.000029  -0.002592  -0.002954
    24  N   -0.003583   0.000363  -0.000204   0.000295  -0.002954   0.135937
    25  H   -0.000053   0.000000   0.000090   0.000001   0.000337  -0.003850
    26  H    0.000431   0.000465   0.000115   0.000027   0.000070  -0.000416
    27  Cu   0.001888  -0.001234  -0.000363   0.000111   0.000835  -0.022520
    28  Cl   0.000581   0.000086  -0.000027   0.000008   0.000507  -0.011819
              25         26         27         28
     1  C    0.000181   0.000015  -0.004027   0.001524
     2  C   -0.000006   0.000135   0.006589  -0.004271
     3  H   -0.000010   0.000010   0.000453  -0.000207
     4  H   -0.000002   0.000000   0.000054   0.000051
     5  H   -0.000001   0.000003   0.000067   0.000013
     6  C   -0.000662  -0.000221   0.003356  -0.001283
     7  N   -0.000438  -0.000083  -0.023367  -0.015724
     8  H   -0.000004   0.000006  -0.000651  -0.000013
     9  H   -0.000036   0.000002   0.001913   0.000260
    10  H    0.000056   0.000007   0.001848   0.000451
    11  O    0.000062   0.000001  -0.000750   0.000111
    12  H   -0.000005  -0.000002  -0.000114  -0.000009
    13  O    0.000787   0.000062  -0.006992   0.003382
    14  H    0.000207   0.000606  -0.000737   0.000018
    15  O    0.000012   0.000359  -0.023715   0.005375
    16  H    0.000185   0.000430  -0.000393   0.000007
    17  C    0.002443   0.003109  -0.010131   0.001576
    18  C   -0.002004  -0.004935   0.010763  -0.001031
    19  C   -0.000053   0.000431   0.001888   0.000581
    20  O    0.000000   0.000465  -0.001234   0.000086
    21  H    0.000090   0.000115  -0.000363  -0.000027
    22  H    0.000001   0.000027   0.000111   0.000008
    23  H    0.000337   0.000070   0.000835   0.000507
    24  N   -0.003850  -0.000416  -0.022520  -0.011819
    25  H   -0.002874  -0.000107   0.002950   0.000005
    26  H   -0.000107   0.000235   0.000446   0.000026
    27  Cu   0.002950   0.000446   0.820524   0.004582
    28  Cl   0.000005   0.000026   0.004582   0.094403
 Mulliken charges and spin densities:
               1          2
     1  C   -0.488902  -0.000325
     2  C   -0.097086  -0.005355
     3  H    0.196434   0.000237
     4  H    0.185973  -0.000080
     5  H    0.162428  -0.000053
     6  C    0.596612   0.003120
     7  N   -0.437405   0.080207
     8  H    0.202304   0.001915
     9  H    0.423458  -0.003027
    10  H    0.371246  -0.002996
    11  O   -0.426084  -0.000193
    12  H    0.437184   0.000302
    13  O   -0.406170  -0.000937
    14  H    0.241307  -0.000099
    15  O   -0.399210   0.020214
    16  H    0.200232   0.000048
    17  C   -0.056253  -0.004361
    18  C    0.696402  -0.002099
    19  C   -0.544605   0.002248
    20  O   -0.375470  -0.000482
    21  H    0.199455   0.000103
    22  H    0.442828   0.000688
    23  H    0.409827  -0.003303
    24  N   -0.587748   0.076199
    25  H    0.408399  -0.002736
    26  H    0.139023   0.000797
    27  Cu   0.026848   0.761386
    28  Cl  -0.521026   0.078582
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.055933  -0.000221
     2  C    0.105218  -0.003440
     6  C    0.596612   0.003120
     7  N    0.357299   0.074185
    11  O    0.011100   0.000109
    13  O   -0.406170  -0.000937
    15  O   -0.399210   0.020214
    17  C    0.185054  -0.004460
    18  C    0.696402  -0.002099
    19  C   -0.005895   0.003195
    20  O    0.067358   0.000206
    24  N    0.230477   0.070160
    27  Cu   0.026848   0.761386
    28  Cl  -0.521026   0.078582
 APT charges:
               1
     1  C    0.026263
     2  C    0.267754
     3  H    0.045893
     4  H    0.013601
     5  H    0.019529
     6  C    1.568314
     7  N   -0.693501
     8  H   -0.014332
     9  H    0.262815
    10  H    0.248776
    11  O   -0.971673
    12  H    0.439953
    13  O   -1.165430
    14  H    0.035855
    15  O   -1.226195
    16  H    0.015931
    17  C    0.267915
    18  C    1.611119
    19  C    0.012867
    20  O   -0.981224
    21  H    0.029941
    22  H    0.458227
    23  H    0.266462
    24  N   -0.680186
    25  H    0.251942
    26  H    0.000521
    27  Cu   1.814486
    28  Cl  -0.925622
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.105287
     2  C    0.253422
     6  C    1.568314
     7  N   -0.181911
    11  O   -0.531720
    13  O   -1.165430
    15  O   -1.226195
    17  C    0.303770
    18  C    1.611119
    19  C    0.059260
    20  O   -0.522998
    24  N   -0.161782
    27  Cu   1.814486
    28  Cl  -0.925622
 Electronic spatial extent (au):  <R**2>=           3809.6136
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.8492    Y=             -8.4590    Z=             -1.3195  Tot=              9.0230
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -20.0269   YY=           -110.0016   ZZ=            -92.4067
   XY=              6.5466   XZ=             11.4177   YZ=              1.8889
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             54.1182   YY=            -35.8565   ZZ=            -18.2616
   XY=              6.5466   XZ=             11.4177   YZ=              1.8889
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             17.3464  YYY=            -80.2232  ZZZ=            -21.5500  XYY=              7.8847
  XXY=            -67.3988  XXZ=              1.3957  XZZ=              6.4204  YZZ=              7.3834
  YYZ=             11.7163  XYZ=              6.4957
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1618.3166 YYYY=          -1722.0645 ZZZZ=           -625.9582 XXXY=             -2.7059
 XXXZ=            -60.7368 YYYX=             39.7508 YYYZ=             18.4413 ZZZX=             54.2210
 ZZZY=             11.1707 XXYY=           -513.1941 XXZZ=           -494.4858 YYZZ=           -366.1363
 XXYZ=             -8.5311 YYXZ=             -1.7169 ZZXY=              6.9187
 N-N= 1.577287855531D+03 E-N=-9.661635848563D+03  KE= 2.739181020472D+03
  Exact polarizability: 169.232   0.908 159.497   6.082   2.868 136.306
 Approx polarizability: 145.825   1.419 137.507   3.460   1.898 124.090
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00001       0.01128       0.00403       0.00376
     2  C(13)             -0.00165      -1.85173      -0.66074      -0.61767
     3  H(1)              -0.00003      -0.12737      -0.04545      -0.04249
     4  H(1)               0.00000      -0.01813      -0.00647      -0.00605
     5  H(1)               0.00002       0.09235       0.03295       0.03081
     6  C(13)              0.00039       0.43376       0.15477       0.14469
     7  N(14)              0.06947      22.44559       8.00915       7.48704
     8  H(1)               0.00096       4.28312       1.52832       1.42870
     9  H(1)              -0.00153      -6.82377      -2.43489      -2.27617
    10  H(1)              -0.00117      -5.23847      -1.86922      -1.74737
    11  O(17)              0.00017      -0.10021      -0.03576      -0.03343
    12  H(1)               0.00006       0.26710       0.09531       0.08909
    13  O(17)              0.00456      -2.76226      -0.98564      -0.92139
    14  H(1)              -0.00004      -0.16052      -0.05728      -0.05354
    15  O(17)              0.05414     -32.82174     -11.71161     -10.94816
    16  H(1)              -0.00004      -0.16388      -0.05848      -0.05467
    17  C(13)             -0.00220      -2.46797      -0.88063      -0.82323
    18  C(13)             -0.00203      -2.28676      -0.81597      -0.76278
    19  C(13)              0.00150       1.68835       0.60245       0.56317
    20  O(17)              0.00365      -2.21035      -0.78871      -0.73729
    21  H(1)               0.00017       0.75041       0.26777       0.25031
    22  H(1)               0.00037       1.65455       0.59039       0.55190
    23  H(1)              -0.00158      -7.04627      -2.51428      -2.35038
    24  N(14)              0.07114      22.98483       8.20156       7.66691
    25  H(1)              -0.00121      -5.42626      -1.93622      -1.81000
    26  H(1)               0.00048       2.13623       0.76226       0.71257
    27  Cu(63)             0.02068      24.52851       8.75238       8.18183
    28  Cl(35)             0.04905      21.50520       7.67359       7.17336
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000033      0.002593     -0.002626
     2   Atom        0.006175     -0.001292     -0.004883
     3   Atom       -0.001799      0.005079     -0.003280
     4   Atom        0.000012      0.000932     -0.000944
     5   Atom        0.000224      0.001321     -0.001545
     6   Atom        0.002209     -0.003508      0.001299
     7   Atom        0.096227     -0.068168     -0.028058
     8   Atom        0.004545     -0.001829     -0.002715
     9   Atom        0.012404     -0.002475     -0.009930
    10   Atom       -0.000533     -0.011105      0.011638
    11   Atom        0.000851     -0.000361     -0.000490
    12   Atom        0.001051     -0.000415     -0.000636
    13   Atom        0.000500     -0.008478      0.007978
    14   Atom        0.006977     -0.003950     -0.003026
    15   Atom       -0.037469      0.071285     -0.033816
    16   Atom        0.000785     -0.000306     -0.000479
    17   Atom        0.007560     -0.001357     -0.006203
    18   Atom        0.007935      0.000703     -0.008639
    19   Atom        0.002721     -0.000448     -0.002273
    20   Atom        0.004659      0.000580     -0.005239
    21   Atom        0.002324     -0.001590     -0.000734
    22   Atom        0.001106      0.000278     -0.001384
    23   Atom        0.006384      0.002747     -0.009131
    24   Atom        0.086124     -0.078383     -0.007742
    25   Atom       -0.000995     -0.013145      0.014140
    26   Atom        0.001695     -0.000683     -0.001012
    27   Atom        1.661992      0.360998     -2.022990
    28   Atom       -0.220760      0.439213     -0.218453
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.003539      0.001053      0.001015
     2   Atom        0.008428     -0.001427     -0.001601
     3   Atom        0.003297      0.000867      0.001900
     4   Atom        0.002227      0.001445      0.001751
     5   Atom        0.002100      0.000118      0.000115
     6   Atom        0.006342     -0.004160     -0.002771
     7   Atom        0.032869      0.091705      0.018560
     8   Atom        0.002388      0.000146     -0.000316
     9   Atom       -0.009472      0.010714     -0.001912
    10   Atom        0.003319      0.009293      0.007702
    11   Atom        0.002019     -0.001906     -0.001269
    12   Atom        0.001451     -0.001158     -0.000772
    13   Atom        0.012454     -0.021188     -0.015297
    14   Atom       -0.000915     -0.001995      0.000346
    15   Atom       -0.078584     -0.042971      0.067868
    16   Atom       -0.001894      0.001887     -0.001530
    17   Atom       -0.006269      0.001129      0.001868
    18   Atom       -0.006663      0.003483      0.007053
    19   Atom       -0.003562      0.002731     -0.001492
    20   Atom       -0.006248      0.000498      0.003004
    21   Atom       -0.000525      0.002144     -0.000081
    22   Atom       -0.002010     -0.000348      0.000493
    23   Atom        0.011987      0.010240      0.004419
    24   Atom       -0.001478      0.110086     -0.001635
    25   Atom        0.000012      0.009869     -0.004846
    26   Atom       -0.001396      0.000444     -0.000174
    27   Atom       -0.059133      2.903718      0.985264
    28   Atom       -0.057960      0.004990     -0.064903
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0030    -0.405    -0.145    -0.135 -0.4471  0.1218  0.8862
     1 C(13)  Bbb    -0.0023    -0.311    -0.111    -0.104  0.6889 -0.5850  0.4280
              Bcc     0.0053     0.716     0.255     0.239  0.5705  0.8018  0.1777
 
              Baa    -0.0069    -0.933    -0.333    -0.311 -0.4938  0.8186  0.2934
     2 C(13)  Bbb    -0.0050    -0.666    -0.238    -0.222  0.2599 -0.1831  0.9481
              Bcc     0.0119     1.599     0.571     0.533  0.8298  0.5444 -0.1224
 
              Baa    -0.0037    -1.988    -0.709    -0.663 -0.2180 -0.1272  0.9676
     3 H(1)   Bbb    -0.0031    -1.659    -0.592    -0.553  0.9043 -0.3992  0.1512
              Bcc     0.0068     3.647     1.301     1.216  0.3671  0.9080  0.2020
 
              Baa    -0.0020    -1.080    -0.386    -0.360 -0.3144 -0.2972  0.9016
     4 H(1)   Bbb    -0.0018    -0.961    -0.343    -0.321  0.7583 -0.6500  0.0501
              Bcc     0.0038     2.042     0.728     0.681  0.5711  0.6994  0.4297
 
              Baa    -0.0016    -0.829    -0.296    -0.277 -0.1348  0.0588  0.9891
     5 H(1)   Bbb    -0.0014    -0.744    -0.266    -0.248  0.7800 -0.6093  0.1425
              Bcc     0.0029     1.574     0.561     0.525  0.6111  0.7907  0.0363
 
              Baa    -0.0076    -1.021    -0.364    -0.340 -0.5397  0.8418  0.0098
     6 C(13)  Bbb    -0.0018    -0.240    -0.086    -0.080  0.4468  0.2766  0.8508
              Bcc     0.0094     1.260     0.450     0.420  0.7135  0.4636 -0.5254
 
              Baa    -0.0771    -2.973    -1.061    -0.992 -0.3790 -0.3691  0.8486
     7 N(14)  Bbb    -0.0743    -2.864    -1.022    -0.955 -0.3144  0.9138  0.2570
              Bcc     0.1513     5.837     2.083     1.947  0.8703  0.1694  0.4624
 
              Baa    -0.0030    -1.611    -0.575    -0.537 -0.2116  0.6243  0.7520
     8 H(1)   Bbb    -0.0023    -1.239    -0.442    -0.413 -0.2344  0.7145 -0.6592
              Bcc     0.0053     2.849     1.017     0.950  0.9488  0.3158  0.0048
 
              Baa    -0.0146    -7.776    -2.775    -2.594 -0.4187 -0.1874  0.8886
     9 H(1)   Bbb    -0.0061    -3.233    -1.154    -1.078  0.2777  0.9052  0.3217
              Bcc     0.0206    11.010     3.928     3.672  0.8646 -0.3814  0.3270
 
              Baa    -0.0135    -7.197    -2.568    -2.401 -0.0474  0.9598 -0.2767
    10 H(1)   Bbb    -0.0055    -2.931    -1.046    -0.978  0.8913 -0.0844 -0.4455
              Bcc     0.0190    10.128     3.614     3.378  0.4510  0.2677  0.8514
 
              Baa    -0.0019     0.140     0.050     0.047  0.7064 -0.5324  0.4664
    11 O(17)  Bbb    -0.0017     0.123     0.044     0.041  0.0194  0.6733  0.7392
              Bcc     0.0036    -0.262    -0.094    -0.087  0.7075  0.5131 -0.4859
 
              Baa    -0.0013    -0.711    -0.254    -0.237 -0.3088  0.8492  0.4284
    12 H(1)   Bbb    -0.0012    -0.650    -0.232    -0.217  0.5474 -0.2097  0.8102
              Bcc     0.0026     1.361     0.486     0.454  0.7778  0.4847 -0.4001
 
              Baa    -0.0177     1.278     0.456     0.426  0.2174  0.7486  0.6263
    13 O(17)  Bbb    -0.0171     1.237     0.441     0.413  0.7829 -0.5169  0.3462
              Bcc     0.0348    -2.515    -0.897    -0.839 -0.5830 -0.4151  0.6985
 
              Baa    -0.0041    -2.174    -0.776    -0.725  0.0342  0.9666 -0.2540
    14 H(1)   Bbb    -0.0034    -1.797    -0.641    -0.599  0.2043  0.2420  0.9485
              Bcc     0.0074     3.970     1.417     1.324  0.9783 -0.0843 -0.1892
 
              Baa    -0.0816     5.903     2.106     1.969  0.8748  0.2716  0.4011
    15 O(17)  Bbb    -0.0662     4.792     1.710     1.598 -0.2132 -0.5277  0.8223
              Bcc     0.1478   -10.695    -3.816    -3.567 -0.4350  0.8049  0.4037
 
              Baa    -0.0019    -1.034    -0.369    -0.345 -0.1714  0.5607  0.8101
    16 H(1)   Bbb    -0.0017    -0.909    -0.324    -0.303  0.7097  0.6406 -0.2932
              Bcc     0.0036     1.943     0.693     0.648  0.6833 -0.5247  0.5077
 
              Baa    -0.0077    -1.036    -0.370    -0.346 -0.2677 -0.5048  0.8207
    17 C(13)  Bbb    -0.0031    -0.413    -0.147    -0.138  0.3709  0.7322  0.5713
              Bcc     0.0108     1.449     0.517     0.483  0.8892 -0.4574  0.0088
 
              Baa    -0.0143    -1.912    -0.682    -0.638 -0.2806 -0.5089  0.8138
    18 C(13)  Bbb     0.0023     0.312     0.111     0.104  0.4481  0.6804  0.5799
              Bcc     0.0119     1.600     0.571     0.534  0.8488 -0.5274 -0.0371
 
              Baa    -0.0035    -0.467    -0.167    -0.156 -0.4351 -0.0695  0.8977
    19 C(13)  Bbb    -0.0027    -0.362    -0.129    -0.121  0.4282  0.8611  0.2742
              Bcc     0.0062     0.829     0.296     0.276  0.7920 -0.5037  0.3450
 
              Baa    -0.0075     0.540     0.193     0.180 -0.3071 -0.5330  0.7884
    20 O(17)  Bbb    -0.0019     0.135     0.048     0.045  0.5249  0.5962  0.6075
              Bcc     0.0093    -0.675    -0.241    -0.225  0.7938 -0.6004 -0.0967
 
              Baa    -0.0019    -1.032    -0.368    -0.344 -0.4390 -0.4931  0.7511
    21 H(1)   Bbb    -0.0015    -0.824    -0.294    -0.275 -0.1489  0.8643  0.4804
              Bcc     0.0035     1.856     0.662     0.619  0.8861 -0.0991  0.4529
 
              Baa    -0.0016    -0.844    -0.301    -0.281 -0.2881 -0.5240  0.8015
    22 H(1)   Bbb    -0.0012    -0.663    -0.237    -0.221  0.5767  0.5733  0.5821
              Bcc     0.0028     1.507     0.538     0.503  0.7645 -0.6300 -0.1370
 
              Baa    -0.0144    -7.680    -2.740    -2.562 -0.4957  0.1251  0.8594
    23 H(1)   Bbb    -0.0062    -3.289    -1.174    -1.097 -0.4572  0.8038 -0.3807
              Bcc     0.0206    10.969     3.914     3.659  0.7384  0.5816  0.3412
 
              Baa    -0.0806    -3.109    -1.109    -1.037 -0.5333  0.2405  0.8110
    24 N(14)  Bbb    -0.0783    -3.019    -1.077    -1.007  0.1399  0.9706 -0.1958
              Bcc     0.1589     6.128     2.187     2.044  0.8343 -0.0090  0.5513
 
              Baa    -0.0143    -7.611    -2.716    -2.539 -0.1656  0.9610  0.2215
    25 H(1)   Bbb    -0.0053    -2.840    -1.014    -0.947  0.8882  0.2429 -0.3899
              Bcc     0.0196    10.451     3.729     3.486  0.4285 -0.1322  0.8938
 
              Baa    -0.0013    -0.710    -0.253    -0.237  0.4295  0.8965 -0.1088
    26 H(1)   Bbb    -0.0011    -0.574    -0.205    -0.191 -0.0787  0.1571  0.9844
              Bcc     0.0024     1.284     0.458     0.428  0.8996 -0.4142  0.1380
 
              Baa    -3.8113  -539.604  -192.544  -179.992 -0.4600 -0.2102  0.8627
    27 Cu(63) Bbb     0.4900    69.371    24.753    23.140 -0.2304  0.9665  0.1127
              Bcc     3.3213   470.233   167.791   156.853  0.8575  0.1470  0.4930
 
              Baa    -0.2261   -11.835    -4.223    -3.948  0.8911  0.1203  0.4376
    28 Cl(35) Bbb    -0.2245   -11.748    -4.192    -3.919 -0.4455  0.0485  0.8939
              Bcc     0.4506    23.583     8.415     7.867 -0.0863  0.9916 -0.0968
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Jul 28 23:51:20 2021, MaxMem=  4294967296 cpu:        13.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 1.12095847D+00-3.32803339D+00-5.19138498D-01
 Polarizability= 1.69231959D+02 9.07735049D-01 1.59496696D+02
                 6.08248481D+00 2.86827834D+00 1.36305658D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -11.3099   -3.0656   -0.0075   -0.0053    0.0033   11.8353
 Low frequencies ---   20.7749   40.7093   50.6175
 Diagonal vibrational polarizability:
     1200.4054828     239.3177111    1447.2939423
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     19.6407                38.9218                50.0203
 Red. masses --      9.1122                 6.9010                 4.4133
 Frc consts  --      0.0021                 0.0062                 0.0065
 IR Inten    --     32.4764                 5.3158                 8.1650
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.01   0.00     0.00  -0.07   0.14     0.09  -0.06   0.10
     2   6     0.04   0.01  -0.05    -0.02   0.00  -0.03     0.04  -0.04   0.04
     3   1     0.02  -0.03   0.02    -0.01  -0.09   0.27     0.10  -0.02   0.11
     4   1     0.04  -0.04   0.00     0.11  -0.18   0.11     0.09  -0.12   0.10
     5   1     0.01   0.01   0.02    -0.07   0.01   0.17     0.12  -0.05   0.13
     6   6     0.02   0.05  -0.04    -0.13   0.13   0.00     0.07   0.03   0.03
     7   7     0.06  -0.02  -0.08     0.07  -0.09  -0.07    -0.01  -0.04  -0.02
     8   1     0.05   0.02  -0.07     0.00   0.02  -0.15     0.03  -0.09   0.04
     9   1     0.07  -0.02  -0.11     0.10  -0.08  -0.18    -0.03  -0.05  -0.03
    10   1     0.05  -0.06  -0.07     0.12  -0.19  -0.03    -0.03  -0.06  -0.01
    11   8     0.00   0.08  -0.04    -0.24   0.28  -0.01     0.09   0.05   0.07
    12   1     0.01   0.07  -0.05    -0.21   0.26  -0.05     0.09   0.02   0.10
    13   8     0.02   0.06  -0.04    -0.13   0.10   0.02     0.07   0.06   0.00
    14   1     0.08  -0.17  -0.19     0.01   0.11   0.01     0.11  -0.08   0.20
    15   8    -0.02  -0.03   0.05     0.07  -0.02  -0.02     0.03   0.09  -0.15
    16   1     0.04   0.19   0.07     0.11  -0.05  -0.10    -0.34  -0.24   0.05
    17   6     0.06  -0.03  -0.09     0.05   0.03  -0.02    -0.03  -0.07   0.09
    18   6    -0.03  -0.09   0.07     0.09   0.05  -0.08     0.00   0.03  -0.05
    19   6     0.05   0.06  -0.04     0.08   0.01  -0.06    -0.21  -0.21   0.18
    20   8    -0.13  -0.22   0.21     0.16   0.13  -0.18     0.01   0.04  -0.08
    21   1     0.12   0.11  -0.17     0.05   0.00  -0.02    -0.24  -0.28   0.31
    22   1    -0.13  -0.28   0.20     0.17   0.19  -0.22    -0.02  -0.01   0.01
    23   1     0.16   0.10  -0.36    -0.04  -0.04   0.10     0.01  -0.03   0.04
    24   7     0.13   0.10  -0.19     0.01  -0.05   0.04    -0.03  -0.02   0.01
    25   1     0.15   0.27  -0.14     0.02  -0.12   0.02    -0.12  -0.01   0.00
    26   1     0.01  -0.05   0.02     0.10   0.07  -0.10    -0.17  -0.22   0.25
    27  29     0.06   0.02  -0.09     0.02  -0.08   0.02     0.01   0.02  -0.07
    28  17    -0.21  -0.01   0.27    -0.05  -0.08   0.09    -0.07   0.01   0.03
                      4                      5                      6
                      A                      A                      A
 Frequencies --     72.4729               100.8693               115.4430
 Red. masses --      4.4387                 5.3821                 6.3596
 Frc consts  --      0.0137                 0.0323                 0.0499
 IR Inten    --     19.4962                26.6616                11.1364
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.31  -0.10   0.05     0.10  -0.03   0.05    -0.02   0.04  -0.01
     2   6     0.09  -0.10  -0.04    -0.02  -0.03   0.01    -0.07   0.02   0.03
     3   1     0.33   0.01   0.19     0.12   0.06   0.08    -0.01   0.08  -0.04
     4   1     0.44  -0.18   0.01     0.13  -0.08   0.05    -0.04   0.06  -0.01
     5   1     0.32  -0.13   0.02     0.14  -0.05   0.06     0.02   0.00  -0.03
     6   6    -0.04   0.01  -0.01    -0.01   0.02   0.01    -0.05   0.03   0.03
     7   7     0.03  -0.02   0.00    -0.10   0.02   0.00    -0.11   0.05   0.04
     8   1     0.07  -0.24  -0.14    -0.04  -0.12   0.01    -0.08  -0.02   0.05
     9   1    -0.04  -0.06   0.01    -0.12   0.01   0.08    -0.08   0.08   0.20
    10   1     0.07   0.01   0.00    -0.17   0.07  -0.03    -0.26   0.15  -0.01
    11   8    -0.04  -0.07  -0.06     0.01   0.04   0.04     0.06  -0.17   0.01
    12   1     0.04  -0.19  -0.13     0.01   0.02   0.07     0.10  -0.26   0.02
    13   8    -0.14   0.16   0.06     0.01   0.02  -0.03    -0.15   0.22   0.04
    14   1    -0.04  -0.04  -0.07    -0.19   0.14  -0.01     0.10  -0.05   0.00
    15   8    -0.09   0.02   0.05     0.06   0.05  -0.22    -0.01  -0.15   0.16
    16   1     0.04  -0.04  -0.06     0.18   0.09  -0.03    -0.20   0.11   0.10
    17   6    -0.02  -0.03  -0.04    -0.07   0.04   0.00     0.01   0.02  -0.01
    18   6    -0.08  -0.02  -0.01     0.01   0.00  -0.02     0.04  -0.01   0.02
    19   6     0.02  -0.06  -0.09     0.06   0.16  -0.06    -0.10   0.05   0.11
    20   8    -0.13  -0.03  -0.05     0.01  -0.07   0.16     0.13   0.09  -0.09
    21   1     0.07  -0.07  -0.12    -0.02   0.21  -0.08    -0.13   0.06   0.10
    22   1    -0.12  -0.06  -0.10    -0.03  -0.12   0.32     0.16   0.20  -0.18
    23   1     0.05  -0.02   0.00    -0.21  -0.10   0.25    -0.03   0.11  -0.31
    24   7     0.02  -0.01   0.00    -0.16  -0.11   0.07     0.01   0.09  -0.15
    25   1     0.05  -0.02   0.01    -0.21  -0.28   0.02     0.02   0.25  -0.10
    26   1    -0.02  -0.08  -0.14     0.11   0.27  -0.11    -0.09  -0.02   0.23
    27  29    -0.01   0.04   0.04    -0.06  -0.03  -0.08    -0.01  -0.06  -0.10
    28  17     0.04   0.04  -0.01     0.14   0.01   0.11     0.12  -0.02   0.09
                      7                      8                      9
                      A                      A                      A
 Frequencies --    125.2403               133.2323               144.0091
 Red. masses --      4.1126                 5.3539                 5.2840
 Frc consts  --      0.0380                 0.0560                 0.0646
 IR Inten    --     10.4206                13.1786                10.4852
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.14  -0.01  -0.01     0.09   0.16  -0.05     0.23   0.08  -0.04
     2   6     0.02   0.03  -0.02    -0.03   0.10   0.04     0.05   0.04  -0.01
     3   1    -0.16  -0.09  -0.10     0.11   0.24  -0.04     0.25   0.19  -0.01
     4   1    -0.24  -0.01   0.02     0.13   0.22  -0.07     0.26   0.07  -0.05
     5   1    -0.14   0.04   0.05     0.13   0.08  -0.14     0.28   0.01  -0.07
     6   6     0.07   0.06  -0.03    -0.06   0.05   0.05     0.08   0.02  -0.02
     7   7     0.07  -0.06  -0.11    -0.07   0.17   0.13    -0.06   0.14   0.02
     8   1     0.04   0.11   0.03    -0.05   0.04   0.03     0.02  -0.08  -0.01
     9   1     0.07  -0.07  -0.26     0.01   0.23   0.40    -0.07   0.14   0.21
    10   1     0.14  -0.20  -0.06    -0.25   0.37   0.05    -0.18   0.27  -0.04
    11   8     0.19  -0.07  -0.01    -0.02  -0.09   0.00     0.02   0.16   0.02
    12   1     0.20  -0.15   0.04     0.02  -0.13  -0.04     0.00   0.21   0.03
    13   8     0.00   0.23  -0.04    -0.11   0.13   0.09     0.16  -0.12  -0.06
    14   1    -0.15   0.07   0.03     0.02   0.00   0.03    -0.12   0.01   0.00
    15   8    -0.04  -0.05   0.07     0.10   0.04  -0.12    -0.08  -0.20   0.21
    16   1     0.18  -0.08  -0.05     0.12  -0.08  -0.03     0.06  -0.01   0.00
    17   6    -0.04  -0.02   0.05     0.05  -0.04   0.02    -0.06  -0.03   0.02
    18   6    -0.03  -0.02   0.04     0.07  -0.02  -0.02    -0.04  -0.07   0.06
    19   6     0.08   0.00  -0.06     0.09  -0.04  -0.02     0.00   0.02  -0.02
    20   8     0.00   0.01  -0.02     0.05  -0.07   0.06     0.05   0.04  -0.08
    21   1     0.06   0.00  -0.05     0.06  -0.04   0.01    -0.02   0.04  -0.03
    22   1     0.01   0.04  -0.04     0.03  -0.12   0.13     0.09   0.15  -0.19
    23   1    -0.06  -0.14   0.38     0.02  -0.09   0.13    -0.07  -0.10   0.19
    24   7    -0.08  -0.13   0.15     0.02  -0.08   0.05    -0.09  -0.09   0.05
    25   1    -0.15  -0.33   0.08     0.00  -0.15   0.02    -0.16  -0.20   0.00
    26   1     0.09   0.09  -0.16     0.11   0.02  -0.05     0.02   0.06  -0.04
    27  29     0.01   0.01  -0.01     0.04  -0.04   0.00    -0.02   0.00  -0.04
    28  17    -0.05   0.00   0.01    -0.16  -0.06  -0.09    -0.06   0.00   0.00
                     10                     11                     12
                      A                      A                      A
 Frequencies --    174.3268               205.4109               225.6786
 Red. masses --      9.0970                10.1380                 2.7602
 Frc consts  --      0.1629                 0.2520                 0.0828
 IR Inten    --     30.3936                 6.4783                 4.3901
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09  -0.06   0.09    -0.06  -0.06   0.09     0.00   0.06   0.08
     2   6    -0.04  -0.05   0.08    -0.03  -0.03   0.02     0.08   0.09   0.02
     3   1    -0.11  -0.13   0.15    -0.08  -0.15   0.25    -0.07  -0.17   0.46
     4   1    -0.03  -0.05   0.07     0.09  -0.07   0.04     0.39   0.14  -0.03
     5   1    -0.16  -0.02   0.06    -0.19   0.01   0.03    -0.35   0.17  -0.15
     6   6    -0.09  -0.10   0.08    -0.07  -0.04   0.02     0.03   0.02   0.03
     7   7    -0.03  -0.05   0.08     0.01  -0.03   0.03     0.15   0.02   0.01
     8   1    -0.03  -0.02   0.05    -0.02   0.00  -0.02     0.10   0.16  -0.02
     9   1    -0.02  -0.04   0.15    -0.04  -0.07  -0.09     0.18   0.03  -0.09
    10   1    -0.14  -0.01   0.05     0.10  -0.10   0.06     0.20  -0.05   0.04
    11   8    -0.20  -0.12   0.01    -0.08  -0.08  -0.01     0.00  -0.07  -0.06
    12   1    -0.19  -0.02  -0.07    -0.08  -0.05  -0.02    -0.02   0.04  -0.12
    13   8    -0.09  -0.18   0.13    -0.07  -0.05   0.03     0.02  -0.03   0.11
    14   1    -0.06   0.08   0.08     0.06  -0.10  -0.04    -0.11   0.02  -0.04
    15   8    -0.05   0.08   0.15     0.15  -0.26  -0.04    -0.05  -0.05  -0.07
    16   1     0.18  -0.09  -0.03     0.06  -0.21  -0.12    -0.11   0.16   0.06
    17   6     0.01   0.02   0.08     0.06  -0.12  -0.06    -0.09   0.01  -0.03
    18   6    -0.03   0.05   0.07     0.15  -0.18  -0.05    -0.05  -0.02  -0.03
    19   6     0.11  -0.03  -0.03     0.03  -0.07   0.00    -0.10   0.11   0.01
    20   8    -0.09   0.07  -0.03     0.29  -0.15   0.02    -0.01   0.00  -0.02
    21   1     0.13  -0.05  -0.01    -0.16  -0.05   0.13    -0.12   0.16  -0.05
    22   1    -0.07   0.04  -0.09     0.29  -0.01   0.05    -0.02   0.02   0.01
    23   1     0.06  -0.09   0.46     0.05  -0.16   0.01    -0.11   0.00  -0.03
    24   7    -0.01  -0.06   0.16    -0.01  -0.14  -0.11    -0.10   0.00  -0.02
    25   1    -0.20  -0.30   0.05    -0.05  -0.21  -0.13    -0.09  -0.01  -0.02
    26   1     0.08   0.02  -0.14     0.17   0.11   0.03    -0.09   0.07   0.08
    27  29     0.14   0.09  -0.20    -0.07   0.12   0.01     0.03  -0.03   0.00
    28  17     0.01   0.02   0.00    -0.05   0.29   0.00    -0.01   0.01   0.00
                     13                     14                     15
                      A                      A                      A
 Frequencies --    234.7877               244.7957               259.6083
 Red. masses --      1.3875                 1.3692                 3.1443
 Frc consts  --      0.0451                 0.0483                 0.1249
 IR Inten    --     10.3511                 8.2091                26.3457
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.02   0.04     0.00  -0.01   0.00     0.03   0.05   0.26
     2   6    -0.05   0.00  -0.02    -0.01  -0.01   0.00    -0.06   0.15  -0.01
     3   1    -0.09  -0.23   0.55    -0.01  -0.01   0.02     0.09   0.26   0.14
     4   1     0.52   0.08  -0.12     0.01  -0.01  -0.01    -0.16  -0.28   0.32
     5   1    -0.43   0.08  -0.29    -0.02  -0.01  -0.01     0.28   0.08   0.57
     6   6    -0.02   0.01  -0.03    -0.01   0.00   0.00    -0.02   0.06  -0.04
     7   7    -0.05   0.02  -0.01    -0.02   0.00   0.00    -0.03   0.06  -0.09
     8   1    -0.05  -0.02  -0.04    -0.02  -0.02   0.00    -0.06   0.12  -0.04
     9   1    -0.05   0.02   0.05    -0.02   0.00   0.02     0.01   0.07  -0.20
    10   1    -0.09   0.06  -0.02    -0.02   0.01   0.00     0.01  -0.06  -0.05
    11   8     0.05  -0.01   0.02     0.00   0.00   0.01     0.02  -0.13  -0.13
    12   1     0.01   0.01   0.08     0.00  -0.01   0.02    -0.05   0.08  -0.13
    13   8     0.01   0.00  -0.09     0.00   0.00  -0.02     0.04  -0.08  -0.03
    14   1     0.04   0.00   0.02     0.00  -0.07   0.01     0.04  -0.01   0.02
    15   8     0.01   0.03   0.03     0.02   0.02  -0.03     0.02   0.02   0.02
    16   1     0.04  -0.07  -0.03    -0.02   0.50   0.43     0.03   0.00   0.03
    17   6     0.03   0.00   0.01     0.01  -0.05   0.04     0.03  -0.01   0.01
    18   6     0.01   0.02   0.02     0.00  -0.04   0.01     0.02   0.01   0.01
    19   6     0.03  -0.04  -0.01     0.04   0.07   0.07     0.04  -0.03   0.00
    20   8    -0.01   0.01   0.01    -0.01  -0.01  -0.08     0.00   0.00   0.01
    21   1     0.04  -0.06   0.02     0.40   0.16  -0.35     0.10  -0.05  -0.03
    22   1     0.00   0.00   0.00    -0.03  -0.08  -0.04     0.01  -0.01  -0.01
    23   1     0.04   0.01   0.00     0.02  -0.04   0.01     0.03   0.01  -0.02
    24   7     0.04   0.01   0.01     0.01  -0.03   0.01     0.03   0.00   0.00
    25   1     0.04   0.02   0.02    -0.01  -0.02   0.02     0.04   0.02   0.01
    26   1     0.03  -0.02  -0.04    -0.21  -0.37   0.15    -0.01  -0.09  -0.01
    27  29    -0.01   0.00   0.00     0.00   0.01   0.00    -0.04   0.01   0.00
    28  17     0.00  -0.01   0.00    -0.01   0.02   0.00     0.00  -0.04   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    292.2524               300.5268               312.3622
 Red. masses --     16.3815                 2.3186                 4.6390
 Frc consts  --      0.8244                 0.1234                 0.2667
 IR Inten    --     92.9380                11.3731                33.4612
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.04   0.10    -0.01  -0.03   0.04     0.02   0.07  -0.06
     2   6    -0.07   0.01  -0.04    -0.05  -0.01  -0.02     0.09   0.03   0.04
     3   1     0.04   0.10   0.01     0.01   0.03   0.02    -0.01  -0.04  -0.01
     4   1    -0.14  -0.25   0.15    -0.04  -0.11   0.05     0.10   0.22  -0.09
     5   1     0.17  -0.02   0.31     0.05  -0.03   0.11    -0.10   0.05  -0.21
     6   6    -0.04   0.01  -0.06    -0.03   0.00  -0.04     0.06   0.01   0.07
     7   7    -0.03   0.01   0.00    -0.05   0.01   0.01     0.07  -0.02  -0.05
     8   1    -0.07  -0.01  -0.07    -0.06  -0.04  -0.04     0.09   0.07   0.07
     9   1     0.09   0.09   0.23    -0.04   0.02   0.08     0.04  -0.04  -0.21
    10   1    -0.22   0.15  -0.07    -0.08   0.06  -0.01     0.16  -0.16   0.00
    11   8     0.04  -0.03  -0.01     0.02  -0.01   0.01    -0.02   0.01  -0.02
    12   1    -0.01   0.02   0.06    -0.01  -0.01   0.05     0.01   0.02  -0.10
    13   8     0.01  -0.02  -0.14    -0.01   0.00  -0.09     0.03   0.00   0.16
    14   1     0.00   0.06   0.06    -0.01  -0.07  -0.02     0.13  -0.09   0.07
    15   8    -0.04   0.09   0.06    -0.01   0.01  -0.01     0.06   0.12   0.07
    16   1     0.08  -0.11  -0.06     0.11  -0.12  -0.06     0.27  -0.19  -0.01
    17   6     0.00   0.05   0.06     0.00  -0.05   0.01     0.11  -0.06   0.08
    18   6    -0.03   0.08   0.05    -0.01  -0.05  -0.01     0.05  -0.01   0.04
    19   6     0.04  -0.05  -0.03     0.00   0.15   0.11     0.15   0.03   0.12
    20   8    -0.13   0.07   0.00    -0.07  -0.05  -0.12    -0.10  -0.04  -0.11
    21   1     0.09  -0.11   0.03    -0.45   0.28   0.30    -0.13   0.09   0.26
    22   1    -0.12  -0.02  -0.05    -0.08  -0.16  -0.09    -0.10  -0.23  -0.12
    23   1    -0.09   0.09  -0.08     0.03  -0.05  -0.02     0.05  -0.03  -0.09
    24   7     0.01   0.05   0.08     0.00  -0.03  -0.02     0.06  -0.03  -0.03
    25   1     0.09   0.15   0.12     0.00  -0.03  -0.02     0.05   0.04  -0.01
    26   1     0.01  -0.01  -0.14     0.31   0.52   0.20     0.34   0.32   0.10
    27  29     0.09  -0.31  -0.01     0.05   0.02   0.03    -0.13  -0.04  -0.06
    28  17    -0.05   0.46  -0.02     0.00  -0.01   0.00     0.01   0.03   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    384.8533               387.0337               467.4600
 Red. masses --      2.6385                 2.6296                 3.9042
 Frc consts  --      0.2303                 0.2321                 0.5027
 IR Inten    --     14.5484                 9.1480                23.5739
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07   0.10  -0.03     0.08   0.11  -0.04    -0.02  -0.05   0.04
     2   6    -0.07   0.05   0.00    -0.08   0.05   0.00     0.08   0.01  -0.06
     3   1     0.10   0.24   0.00     0.12   0.27  -0.01    -0.03  -0.10  -0.04
     4   1     0.13   0.12  -0.05     0.13   0.13  -0.05    -0.16  -0.20   0.08
     5   1     0.14  -0.02  -0.11     0.17  -0.02  -0.12     0.00   0.08   0.24
     6   6    -0.08   0.00   0.03    -0.09   0.00   0.03    -0.08  -0.04  -0.04
     7   7     0.04  -0.06  -0.04     0.04  -0.06  -0.05     0.28   0.07   0.22
     8   1    -0.06   0.06  -0.06    -0.06   0.07  -0.07     0.13   0.14  -0.25
     9   1     0.07  -0.05  -0.30     0.07  -0.06  -0.34     0.33   0.11   0.41
    10   1     0.18  -0.27   0.04     0.21  -0.30   0.05     0.25   0.31   0.15
    11   8     0.02  -0.03   0.12     0.01  -0.03   0.13     0.02  -0.01   0.08
    12   1    -0.02  -0.06   0.21    -0.02  -0.07   0.23    -0.05  -0.02   0.22
    13   8    -0.04  -0.04  -0.04    -0.04  -0.04  -0.05    -0.06   0.00  -0.16
    14   1     0.09   0.18  -0.02    -0.09  -0.16   0.01     0.01   0.02   0.03
    15   8     0.05   0.04   0.10    -0.05  -0.04  -0.08     0.02   0.02   0.02
    16   1    -0.29   0.14  -0.04     0.26  -0.12   0.03     0.04  -0.03   0.00
    17   6     0.08   0.09  -0.10    -0.08  -0.08   0.09     0.00   0.01   0.02
    18   6     0.08   0.05  -0.06    -0.08  -0.05   0.06     0.01   0.01   0.01
    19   6    -0.09   0.03   0.00     0.08  -0.02  -0.01     0.02  -0.01   0.00
    20   8    -0.05  -0.07   0.02     0.04   0.06  -0.02    -0.02  -0.01  -0.02
    21   1    -0.06  -0.01   0.03     0.05   0.01  -0.04     0.06  -0.04   0.01
    22   1     0.01  -0.05  -0.19    -0.01   0.05   0.16    -0.02  -0.06  -0.02
    23   1    -0.06  -0.07   0.27     0.05   0.07  -0.25    -0.04   0.01  -0.02
    24   7    -0.02  -0.08  -0.02     0.01   0.07   0.02    -0.03   0.01  -0.02
    25   1    -0.09  -0.34  -0.11     0.08   0.31   0.10    -0.05   0.02  -0.02
    26   1    -0.12  -0.13   0.15     0.10   0.12  -0.14    -0.01  -0.01  -0.05
    27  29     0.01  -0.01   0.00     0.01   0.01  -0.01    -0.06   0.01  -0.03
    28  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.02   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    515.1121               550.7262               551.8618
 Red. masses --      2.8866                 3.9154                 4.1131
 Frc consts  --      0.4513                 0.6997                 0.7380
 IR Inten    --      1.5900                53.1904                 0.3336
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00  -0.04  -0.01     0.01   0.10   0.03
     2   6     0.01   0.00  -0.01     0.05   0.01  -0.08    -0.08  -0.03   0.17
     3   1     0.00  -0.01  -0.01    -0.03  -0.13  -0.02     0.05   0.26   0.02
     4   1    -0.01  -0.02   0.01    -0.05  -0.14   0.00     0.09   0.29   0.01
     5   1     0.00   0.01   0.02    -0.05   0.06   0.09     0.10  -0.12  -0.18
     6   6    -0.01   0.00   0.00    -0.03  -0.01   0.01     0.05   0.01  -0.01
     7   7     0.02   0.01   0.02     0.00   0.09  -0.11     0.01  -0.18   0.21
     8   1     0.02   0.01  -0.03     0.05  -0.01  -0.11    -0.07   0.04   0.21
     9   1     0.02   0.01   0.00    -0.02   0.08   0.01     0.08  -0.15   0.06
    10   1     0.06   0.01   0.02    -0.08   0.16  -0.14     0.07  -0.27   0.25
    11   8     0.00   0.00   0.01     0.02  -0.01   0.08    -0.06   0.02  -0.16
    12   1    -0.01   0.00   0.03    -0.06   0.06   0.20     0.11  -0.11  -0.39
    13   8    -0.01   0.00  -0.01    -0.04  -0.03   0.07     0.08   0.07  -0.14
    14   1     0.09  -0.15  -0.13     0.00   0.16   0.04     0.00   0.08   0.02
    15   8    -0.13   0.00  -0.05     0.00  -0.15  -0.08     0.00  -0.08  -0.04
    16   1    -0.06   0.12   0.09    -0.13   0.05  -0.04    -0.06   0.03  -0.02
    17   6     0.07  -0.09  -0.09     0.02   0.10   0.00     0.01   0.05   0.01
    18   6    -0.12   0.05  -0.03     0.02  -0.01  -0.08     0.00   0.00  -0.04
    19   6     0.01   0.03   0.06    -0.04   0.04   0.01    -0.02   0.02   0.01
    20   8     0.03   0.12   0.11    -0.05  -0.12  -0.02    -0.03  -0.05  -0.01
    21   1    -0.19   0.19   0.00    -0.08   0.02   0.07    -0.04   0.01   0.04
    22   1     0.08   0.49  -0.02     0.10   0.09  -0.49     0.04   0.03  -0.23
    23   1     0.28  -0.16   0.27     0.15   0.13   0.12     0.12   0.06   0.15
    24   7     0.18  -0.11  -0.01     0.14   0.13   0.26     0.08   0.08   0.13
    25   1     0.11  -0.34  -0.09     0.33   0.16   0.30     0.12   0.03   0.13
    26   1     0.17   0.02   0.35    -0.03   0.00   0.09    -0.01   0.00   0.04
    27  29    -0.02  -0.01  -0.01    -0.02   0.00  -0.02    -0.02   0.00  -0.02
    28  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    560.4287               595.0072               639.9892
 Red. masses --      1.2688                 1.1360                 3.1741
 Frc consts  --      0.2348                 0.2369                 0.7660
 IR Inten    --    152.8940               178.7462                18.7692
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01  -0.01  -0.03     0.00   0.02   0.00
     2   6     0.00   0.00   0.00     0.00  -0.02   0.01     0.00   0.00   0.01
     3   1     0.00   0.00   0.00     0.01  -0.01  -0.06     0.00   0.03   0.00
     4   1     0.00   0.00   0.00    -0.01   0.05  -0.02     0.01   0.03   0.00
     5   1     0.00   0.00   0.00     0.00   0.00  -0.03     0.01   0.00  -0.01
     6   6     0.00   0.00   0.00    -0.01   0.04   0.01     0.00   0.00   0.00
     7   7     0.00   0.00   0.00    -0.01  -0.03   0.02     0.03  -0.04  -0.02
     8   1     0.00   0.00  -0.01     0.00  -0.05  -0.02     0.01   0.02   0.00
     9   1     0.01   0.01   0.01    -0.01  -0.03   0.02     0.11   0.02   0.17
    10   1    -0.01   0.01  -0.01     0.00  -0.03   0.02    -0.18   0.06  -0.07
    11   8     0.00   0.00   0.00     0.03  -0.06  -0.02     0.00   0.00   0.00
    12   1     0.00   0.01   0.01    -0.41   0.89   0.14     0.00   0.00  -0.01
    13   8     0.00   0.00   0.00     0.00   0.02   0.00     0.00   0.00  -0.01
    14   1    -0.02   0.00  -0.08     0.00   0.00   0.00    -0.22  -0.16  -0.18
    15   8     0.00  -0.02   0.02     0.00   0.00   0.00     0.06   0.20   0.08
    16   1    -0.12   0.04  -0.05     0.00   0.00   0.00    -0.13   0.07  -0.09
    17   6     0.01   0.02  -0.04     0.00   0.00   0.00    -0.11  -0.12  -0.06
    18   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.02  -0.10   0.08
    19   6    -0.05   0.01  -0.03     0.00   0.00   0.00    -0.15   0.05  -0.12
    20   8     0.03   0.03  -0.06     0.00   0.00   0.00     0.10  -0.04   0.00
    21   1    -0.07   0.00   0.01     0.00   0.00   0.00    -0.26   0.14  -0.17
    22   1    -0.23  -0.50   0.78     0.00   0.00  -0.01     0.17   0.21  -0.22
    23   1     0.11  -0.01   0.14     0.00   0.00   0.01     0.09  -0.06  -0.31
    24   7     0.07   0.01   0.05     0.00   0.00   0.00     0.05  -0.06   0.10
    25   1     0.07  -0.08   0.02    -0.01   0.00   0.00     0.39   0.22   0.25
    26   1    -0.02   0.00   0.05     0.00   0.00   0.00    -0.08   0.08  -0.02
    27  29    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    669.3499               682.9703               714.4985
 Red. masses --      1.4947                 1.6349                 5.0506
 Frc consts  --      0.3946                 0.4493                 1.5191
 IR Inten    --     47.4729                65.1272                28.8983
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.03   0.00     0.00  -0.02  -0.01     0.02   0.11   0.07
     2   6     0.04  -0.01   0.02    -0.01   0.00  -0.02     0.25   0.00   0.15
     3   1    -0.02  -0.13  -0.02     0.00  -0.03   0.00    -0.05  -0.18  -0.07
     4   1    -0.04  -0.03   0.01     0.00  -0.05  -0.01    -0.13   0.28   0.12
     5   1    -0.05   0.03   0.03    -0.01   0.00   0.01    -0.14   0.22   0.05
     6   6     0.01  -0.03   0.00     0.00   0.01  -0.01     0.04  -0.22   0.10
     7   7    -0.06   0.13   0.07    -0.02   0.04   0.03     0.00   0.05  -0.18
     8   1     0.02  -0.07   0.03    -0.01  -0.02  -0.02     0.23  -0.03   0.27
     9   1    -0.35  -0.06  -0.53    -0.10  -0.01  -0.17    -0.06   0.03   0.00
    10   1     0.55  -0.21   0.26     0.21  -0.06   0.10    -0.39   0.01  -0.23
    11   8    -0.02   0.00   0.00     0.01   0.01   0.00    -0.20  -0.08   0.09
    12   1    -0.02   0.02  -0.02     0.01  -0.01   0.01    -0.19   0.08  -0.08
    13   8     0.00   0.02  -0.04     0.00   0.00   0.02     0.01   0.10  -0.22
    14   1    -0.01   0.02   0.00    -0.08  -0.12  -0.07     0.00  -0.03  -0.02
    15   8     0.00   0.01   0.02     0.04   0.04  -0.01     0.01   0.00  -0.01
    16   1    -0.03   0.02  -0.01     0.01  -0.02  -0.03     0.01  -0.01   0.00
    17   6     0.00   0.00  -0.01    -0.05  -0.02   0.03    -0.01   0.00   0.01
    18   6     0.01   0.01  -0.01     0.00  -0.07   0.09    -0.01  -0.01   0.02
    19   6    -0.01   0.01  -0.01    -0.04   0.01  -0.03     0.00   0.00   0.00
    20   8     0.01   0.00   0.00     0.02  -0.02  -0.03     0.00   0.00  -0.01
    21   1    -0.03   0.01  -0.01    -0.01  -0.01  -0.03     0.02  -0.01   0.00
    22   1     0.00  -0.01   0.02     0.07   0.04  -0.18     0.01   0.01  -0.03
    23   1    -0.11   0.00  -0.21     0.37  -0.01   0.57     0.09   0.00   0.18
    24   7     0.00  -0.04   0.03     0.04   0.13  -0.04     0.00   0.04  -0.03
    25   1     0.17   0.12   0.11    -0.40  -0.28  -0.24    -0.13  -0.10  -0.09
    26   1     0.00   0.00   0.02    -0.06   0.04  -0.11    -0.01   0.00  -0.03
    27  29     0.01  -0.01  -0.01     0.00  -0.02   0.00     0.00  -0.01   0.02
    28  17    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    781.6542               791.7789               861.8738
 Red. masses --      4.3902                 4.1959                 3.0410
 Frc consts  --      1.5804                 1.5498                 1.3309
 IR Inten    --      5.5585                 3.8473                17.3932
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.14  -0.05     0.00   0.00   0.00    -0.02  -0.08  -0.05
     2   6     0.06   0.00   0.07    -0.01   0.00   0.00    -0.11   0.02  -0.04
     3   1    -0.02  -0.37  -0.32     0.00   0.02   0.01     0.03   0.17   0.14
     4   1    -0.18   0.25   0.00     0.01  -0.01   0.00     0.16  -0.30  -0.11
     5   1    -0.10  -0.17  -0.22     0.01   0.00   0.00     0.13  -0.16   0.00
     6   6    -0.18   0.39   0.17     0.00  -0.01   0.00     0.06  -0.04   0.09
     7   7     0.01   0.03  -0.03     0.00  -0.01   0.00     0.03   0.04  -0.02
     8   1     0.05  -0.19  -0.28     0.00   0.01   0.01    -0.08   0.18   0.03
     9   1    -0.05   0.00   0.00     0.01   0.00   0.02     0.13   0.10  -0.01
    10   1    -0.08   0.03  -0.04    -0.02   0.01  -0.01     0.07   0.07  -0.03
    11   8    -0.06  -0.11   0.02     0.00   0.00   0.00    -0.08  -0.04   0.04
    12   1     0.13  -0.31  -0.22     0.00   0.01   0.00    -0.02   0.07  -0.18
    13   8     0.14  -0.05  -0.08     0.00   0.00   0.01     0.08   0.06  -0.01
    14   1     0.00   0.00  -0.01    -0.15  -0.04  -0.33     0.12  -0.11   0.21
    15   8     0.00   0.00   0.00     0.11  -0.10  -0.13     0.09  -0.09   0.01
    16   1    -0.01   0.00  -0.01    -0.35   0.02  -0.30     0.21  -0.01   0.15
    17   6     0.00   0.00   0.00     0.10   0.10  -0.03    -0.07  -0.09   0.07
    18   6     0.00   0.00   0.01    -0.02  -0.06   0.38     0.10   0.14  -0.03
    19   6     0.00   0.00   0.00    -0.03   0.04  -0.04    -0.10   0.01  -0.06
    20   8     0.00   0.00   0.00    -0.12   0.14  -0.02    -0.10   0.08   0.04
    21   1     0.00  -0.01   0.01     0.04  -0.20   0.25    -0.14   0.20  -0.31
    22   1     0.00   0.00  -0.01    -0.05  -0.07  -0.33    -0.07  -0.19  -0.10
    23   1     0.00   0.00   0.01    -0.24  -0.02  -0.16     0.23  -0.11  -0.04
    24   7     0.00   0.00   0.00     0.02  -0.11  -0.03     0.06  -0.05  -0.03
    25   1     0.00  -0.01  -0.01     0.21  -0.07   0.02    -0.01   0.02  -0.02
    26   1     0.00   0.00   0.00    -0.12  -0.14   0.03    -0.06   0.20  -0.21
    27  29     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    863.1387               974.0844               978.8274
 Red. masses --      2.9545                 2.3991                 2.1445
 Frc consts  --      1.2969                 1.3412                 1.2106
 IR Inten    --      1.9914                23.4953                19.9914
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.10   0.07    -0.02  -0.17   0.03     0.00   0.01   0.00
     2   6     0.14  -0.03   0.05    -0.03   0.03   0.20     0.00   0.00  -0.01
     3   1    -0.04  -0.23  -0.17     0.07   0.16  -0.11    -0.01  -0.02   0.01
     4   1    -0.21   0.39   0.14     0.11   0.27  -0.02    -0.01  -0.02   0.00
     5   1    -0.17   0.20   0.00     0.17  -0.58  -0.35    -0.01   0.04   0.03
     6   6    -0.08   0.04  -0.11    -0.02  -0.03  -0.06     0.00   0.00   0.00
     7   7    -0.05  -0.05   0.02     0.08   0.12  -0.06    -0.01  -0.01   0.01
     8   1     0.11  -0.23  -0.04     0.00   0.21   0.36     0.00  -0.02  -0.02
     9   1    -0.18  -0.12   0.01     0.09   0.13  -0.12    -0.01  -0.01   0.00
    10   1    -0.10  -0.09   0.03    -0.17  -0.04  -0.06     0.01   0.00   0.01
    11   8     0.10   0.05  -0.05     0.05   0.04  -0.05     0.00   0.00   0.00
    12   1     0.02  -0.09   0.23    -0.04   0.05   0.13     0.00   0.00  -0.01
    13   8    -0.11  -0.08   0.01    -0.08  -0.03  -0.01     0.01   0.00   0.00
    14   1     0.09  -0.08   0.16    -0.01  -0.01  -0.02    -0.21  -0.06  -0.24
    15   8     0.07  -0.07   0.00     0.01   0.00   0.00     0.07  -0.03   0.01
    16   1     0.16   0.00   0.11    -0.01   0.01   0.01    -0.14   0.18   0.06
    17   6    -0.05  -0.07   0.05     0.00  -0.01  -0.01    -0.03  -0.10  -0.13
    18   6     0.08   0.10  -0.02     0.00   0.00   0.00     0.05   0.04   0.01
    19   6    -0.08   0.01  -0.04     0.01  -0.01   0.00     0.11  -0.11  -0.02
    20   8    -0.07   0.06   0.03     0.00   0.00   0.00    -0.04   0.05   0.02
    21   1    -0.10   0.15  -0.24    -0.03   0.01  -0.01    -0.34   0.18  -0.09
    22   1    -0.05  -0.15  -0.08     0.00  -0.01   0.00    -0.03  -0.08  -0.05
    23   1     0.17  -0.08  -0.03     0.01   0.00   0.01     0.06   0.04   0.08
    24   7     0.05  -0.03  -0.02    -0.01   0.01   0.00    -0.12   0.10   0.05
    25   1    -0.01   0.01  -0.02     0.00   0.00   0.00    -0.07   0.10   0.07
    26   1    -0.05   0.15  -0.17     0.03  -0.01   0.04     0.39  -0.19   0.60
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1076.0161              1079.4415              1106.3670
 Red. masses --      1.4437                 1.7946                 1.4005
 Frc consts  --      0.9848                 1.2320                 1.0100
 IR Inten    --      1.8508                 1.1223                 9.1342
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.07  -0.07  -0.13     0.09  -0.02   0.05
     2   6     0.00   0.00   0.00     0.04   0.17   0.07    -0.12   0.03   0.00
     3   1     0.00   0.00   0.01    -0.01  -0.35   0.05     0.00  -0.41  -0.28
     4   1     0.00  -0.01   0.00    -0.02  -0.48  -0.10    -0.25   0.31   0.14
     5   1     0.00   0.00   0.00    -0.06   0.27   0.22    -0.20   0.10  -0.09
     6   6     0.00   0.00   0.00    -0.01   0.00  -0.01     0.04  -0.07  -0.01
     7   7     0.00   0.00   0.00    -0.05  -0.04   0.05     0.00   0.01  -0.02
     8   1     0.00   0.01   0.00     0.02   0.16   0.20    -0.20  -0.33  -0.18
     9   1    -0.01  -0.01   0.00     0.23   0.11  -0.10     0.45   0.26  -0.01
    10   1    -0.01   0.00   0.00    -0.37  -0.38   0.10     0.13  -0.04   0.02
    11   8     0.00   0.00   0.00     0.01   0.01  -0.01    -0.01   0.01   0.00
    12   1     0.00   0.00   0.00     0.00  -0.04   0.05     0.02   0.03  -0.06
    13   8     0.00   0.00   0.00    -0.02  -0.01  -0.01     0.01   0.02   0.01
    14   1     0.47  -0.09   0.16     0.00   0.00   0.00     0.01   0.00   0.01
    15   8    -0.01   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.28  -0.01   0.29     0.00   0.00   0.00     0.00   0.01   0.00
    17   6     0.11   0.02  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.03  -0.04   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    19   6    -0.07  -0.07  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.01  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.19   0.25  -0.41     0.01  -0.01   0.01    -0.01   0.01  -0.01
    22   1     0.01   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.39   0.17   0.09     0.01   0.00   0.00    -0.01   0.00  -0.01
    24   7    -0.04   0.04   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.09  -0.15   0.00     0.01   0.00   0.00    -0.01   0.01   0.00
    26   1     0.11   0.21  -0.05    -0.01   0.00  -0.01     0.00   0.00   0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1110.2089              1186.7640              1189.8780
 Red. masses --      1.5679                 2.6222                 2.2362
 Frc consts  --      1.1386                 2.1759                 1.8654
 IR Inten    --    105.7557               148.3210               196.4762
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.09   0.06
     2   6     0.01   0.00   0.00     0.00  -0.01   0.00     0.12   0.18  -0.09
     3   1     0.00   0.01   0.01     0.00   0.00   0.01     0.05   0.07  -0.18
     4   1     0.01  -0.01  -0.01     0.00  -0.01   0.00     0.08   0.30   0.02
     5   1     0.01   0.00   0.00     0.00   0.01   0.01     0.06  -0.32  -0.20
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01  -0.05
     7   7     0.00   0.00   0.00     0.01   0.01   0.00    -0.15  -0.11   0.02
     8   1     0.01   0.02   0.01    -0.01  -0.02   0.00     0.15   0.37   0.07
     9   1    -0.01  -0.01   0.01    -0.01   0.00  -0.01     0.17   0.06   0.27
    10   1    -0.01   0.00   0.00    -0.02  -0.01   0.00     0.52   0.22   0.04
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.02   0.04
    12   1     0.00   0.00   0.01     0.01   0.00  -0.01    -0.08  -0.03   0.12
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    14   1    -0.02   0.17   0.21     0.39  -0.22   0.12     0.01  -0.01   0.00
    15   8    -0.03   0.00  -0.01    -0.02  -0.01  -0.01     0.00   0.00   0.00
    16   1    -0.30   0.23  -0.16    -0.24   0.00  -0.34     0.00   0.00  -0.01
    17   6     0.08  -0.02   0.14     0.22  -0.18   0.03     0.01  -0.01   0.00
    18   6    -0.01   0.00   0.00     0.00  -0.01  -0.03     0.00   0.00   0.00
    19   6     0.00   0.01  -0.14    -0.04   0.12  -0.07     0.00   0.00   0.00
    20   8     0.01  -0.02  -0.01    -0.01   0.03   0.02     0.00   0.00   0.00
    21   1    -0.29   0.12  -0.07     0.15  -0.13   0.15     0.01   0.00   0.00
    22   1     0.00   0.06   0.05    -0.03   0.08   0.06     0.00  -0.01  -0.01
    23   1    -0.19   0.07  -0.18     0.44  -0.15   0.15     0.01   0.00   0.00
    24   7     0.06  -0.02   0.00    -0.17   0.06   0.04    -0.01   0.00   0.00
    25   1    -0.62   0.20  -0.08     0.17   0.19   0.16     0.01   0.01   0.01
    26   1     0.14  -0.09   0.25    -0.20  -0.04  -0.16    -0.01   0.00  -0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1202.4660              1229.0261              1250.7767
 Red. masses --      1.3013                 1.2959                 1.3424
 Frc consts  --      1.1086                 1.1533                 1.2374
 IR Inten    --    104.1451                77.9876               193.1448
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.04  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.02  -0.09   0.07     0.00   0.00   0.00     0.00   0.00   0.00
     3   1    -0.02   0.04   0.16     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.04  -0.19  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.03   0.14   0.15     0.00  -0.01   0.00     0.00   0.00   0.00
     6   6    -0.03   0.05   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   7    -0.04   0.00  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.04  -0.17   0.45     0.00   0.01  -0.01     0.00   0.00   0.01
     9   1     0.45   0.28   0.14    -0.01   0.00   0.00    -0.01   0.00   0.00
    10   1     0.51   0.18  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.05  -0.07   0.15     0.00   0.00   0.00    -0.02  -0.02   0.04
    13   8    -0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.01   0.00     0.00   0.40   0.27    -0.04  -0.01  -0.04
    15   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.10  -0.02   0.02
    16   1     0.00   0.00   0.00     0.04   0.08   0.13     0.05  -0.06  -0.01
    17   6     0.00   0.00   0.00     0.00   0.10   0.02     0.00  -0.02  -0.02
    18   6     0.00   0.00   0.00    -0.02  -0.03   0.05     0.01  -0.05  -0.03
    19   6     0.00   0.00   0.00     0.00  -0.05  -0.02    -0.02   0.01   0.01
    20   8     0.00   0.00   0.00    -0.01  -0.02  -0.03    -0.08   0.00  -0.03
    21   1     0.00   0.00   0.00    -0.11   0.08  -0.13     0.11  -0.05   0.01
    22   1     0.00   0.00   0.00    -0.04   0.23   0.13    -0.19   0.81   0.46
    23   1     0.01   0.00   0.00     0.63  -0.28   0.03    -0.15   0.08  -0.03
    24   7     0.00   0.00   0.00    -0.05  -0.04  -0.05     0.02   0.01   0.02
    25   1     0.00   0.00   0.00     0.24   0.16   0.08    -0.13  -0.02  -0.02
    26   1     0.00   0.00   0.00     0.15   0.04   0.14    -0.02   0.03  -0.03
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1257.4786              1315.6269              1325.3375
 Red. masses --      1.3821                 1.4625                 1.2440
 Frc consts  --      1.2876                 1.4914                 1.2874
 IR Inten    --    126.3209                54.2196                 1.8414
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01   0.01     0.01   0.00   0.00     0.09   0.00  -0.01
     2   6    -0.03  -0.01  -0.02     0.00   0.00   0.00    -0.09   0.00   0.02
     3   1     0.02  -0.02  -0.04     0.00  -0.02  -0.01     0.02  -0.29  -0.07
     4   1    -0.03   0.05   0.02    -0.01   0.00   0.00    -0.17  -0.01   0.07
     5   1    -0.05   0.04   0.00    -0.01   0.01   0.00    -0.13   0.19   0.02
     6   6     0.03   0.03  -0.08     0.00   0.00   0.00     0.00   0.01   0.01
     7   7     0.03   0.01   0.02     0.00   0.00   0.00     0.04  -0.03  -0.03
     8   1    -0.05  -0.03   0.15     0.00   0.03   0.02    -0.03   0.43   0.39
     9   1    -0.12  -0.08  -0.05    -0.02  -0.01   0.01    -0.41  -0.27   0.13
    10   1    -0.13  -0.02   0.00     0.02   0.02  -0.01     0.22   0.36  -0.11
    11   8    -0.07  -0.03  -0.03     0.00   0.00   0.00     0.01   0.00   0.01
    12   1    -0.37  -0.33   0.80     0.00   0.00  -0.01     0.05   0.04  -0.11
    13   8     0.08   0.04   0.03     0.00   0.00   0.00    -0.02  -0.01  -0.01
    14   1     0.00   0.00   0.00     0.22  -0.36   0.07    -0.01   0.02  -0.01
    15   8     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.16   0.13  -0.12     0.01  -0.01   0.01
    17   6     0.00   0.00   0.00    -0.08   0.02   0.13     0.00   0.00  -0.01
    18   6     0.00   0.00   0.00     0.00   0.05  -0.01     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.04   0.01  -0.08     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00  -0.04  -0.02     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.14  -0.02   0.12     0.01   0.00  -0.01
    22   1     0.01  -0.04  -0.02    -0.02   0.14   0.09     0.00   0.00   0.00
    23   1     0.01   0.00   0.00    -0.20   0.09   0.20     0.01  -0.01  -0.01
    24   7     0.00   0.00   0.00    -0.01   0.02  -0.06     0.00   0.00   0.00
    25   1     0.01   0.00   0.00     0.60  -0.34  -0.02    -0.03   0.02   0.00
    26   1     0.00   0.00   0.00     0.08  -0.16   0.23     0.00   0.01  -0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1371.8103              1373.9060              1420.0685
 Red. masses --      2.1022                 1.5661                 1.4963
 Frc consts  --      2.3309                 1.7417                 1.7778
 IR Inten    --    427.5278                61.2484               105.8972
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.03     0.00   0.00   0.00     0.04   0.02   0.04
     2   6    -0.01   0.06   0.10     0.00   0.00   0.00     0.00  -0.14  -0.07
     3   1    -0.03  -0.07   0.04     0.00   0.00   0.00     0.03  -0.04  -0.09
     4   1     0.03  -0.14  -0.05     0.00  -0.01   0.00    -0.10   0.06   0.08
     5   1     0.08  -0.03   0.04     0.00   0.00   0.00    -0.10   0.04  -0.10
     6   6    -0.06  -0.11   0.18     0.00  -0.01   0.01    -0.04  -0.01   0.08
     7   7    -0.02  -0.03  -0.04     0.00   0.00   0.00    -0.05   0.03   0.02
     8   1     0.05   0.02  -0.67     0.00   0.00  -0.03     0.22   0.78  -0.03
     9   1    -0.17  -0.12   0.17    -0.01  -0.01   0.01     0.30   0.22  -0.12
    10   1     0.27   0.24  -0.07     0.01   0.01   0.00    -0.15  -0.23   0.08
    11   8     0.06   0.06  -0.13     0.00   0.00  -0.01     0.02   0.01  -0.04
    12   1    -0.13  -0.13   0.41    -0.01  -0.01   0.02    -0.04  -0.04   0.12
    13   8     0.01   0.02  -0.02     0.00   0.00   0.00     0.01   0.00   0.00
    14   1    -0.03  -0.02  -0.04     0.60   0.18   0.64     0.02  -0.03  -0.01
    15   8     0.00   0.00   0.00     0.02   0.01   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.01    -0.03  -0.01  -0.11     0.00   0.00   0.00
    17   6     0.01   0.00   0.00    -0.12  -0.01  -0.10     0.00   0.00   0.00
    18   6     0.00   0.01   0.00     0.00  -0.11   0.00     0.00   0.01   0.00
    19   6     0.00   0.00   0.00     0.06   0.04  -0.01     0.00   0.00   0.00
    20   8     0.00  -0.01   0.00    -0.02   0.06   0.02     0.00   0.00   0.00
    21   1     0.00   0.00  -0.01     0.02  -0.08   0.20     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00  -0.11  -0.07     0.00   0.00   0.00
    23   1     0.01  -0.01   0.00    -0.03   0.02  -0.07     0.01  -0.01  -0.01
    24   7     0.00   0.00   0.00     0.03   0.00   0.02     0.00   0.00   0.00
    25   1     0.00   0.01   0.00    -0.12  -0.02  -0.02    -0.02   0.01   0.00
    26   1     0.00   0.01  -0.01    -0.04  -0.18   0.09     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1435.6669              1475.3146              1482.3210
 Red. masses --      1.6701                 1.3668                 1.3771
 Frc consts  --      2.0281                 1.7528                 1.7828
 IR Inten    --    229.3105                32.7261                67.9379
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02  -0.09  -0.08     0.00   0.00  -0.01
     2   6     0.00  -0.01   0.00    -0.01  -0.03   0.08     0.00   0.00   0.01
     3   1     0.01   0.01   0.00     0.09   0.31   0.40     0.00   0.00   0.03
     4   1    -0.01   0.01   0.00    -0.21   0.45   0.01    -0.01   0.03   0.00
     5   1    -0.02   0.01   0.00    -0.08   0.31   0.37     0.02   0.01   0.03
     6   6     0.00   0.00   0.01     0.03   0.01  -0.08     0.00   0.00  -0.01
     7   7     0.00   0.00   0.00    -0.02   0.00  -0.01     0.00   0.00   0.00
     8   1     0.02   0.05  -0.03     0.10   0.22  -0.39     0.01   0.02  -0.04
     9   1     0.02   0.01   0.00     0.02   0.02   0.03     0.00   0.00   0.00
    10   1     0.00  -0.01   0.00     0.05   0.02  -0.01     0.01   0.00   0.00
    11   8     0.00   0.00   0.00    -0.02  -0.01   0.03     0.00   0.00   0.00
    12   1     0.00  -0.01   0.02     0.02  -0.01  -0.05     0.00   0.00  -0.01
    13   8     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    14   1    -0.49   0.57   0.16     0.02  -0.05  -0.03    -0.11   0.31   0.20
    15   8     0.01   0.01   0.01     0.00   0.00   0.00     0.00  -0.01  -0.01
    16   1     0.09  -0.04   0.04     0.01   0.02   0.02    -0.36  -0.12  -0.35
    17   6     0.05  -0.07   0.06     0.00   0.01   0.00    -0.01  -0.07  -0.03
    18   6     0.02  -0.14  -0.08     0.00  -0.01  -0.01    -0.02   0.08   0.06
    19   6    -0.03   0.00  -0.02     0.00   0.00   0.00     0.07  -0.01   0.09
    20   8    -0.03   0.08   0.04     0.00   0.00   0.00     0.02  -0.04  -0.02
    21   1     0.00  -0.02  -0.02     0.01  -0.02   0.01    -0.22   0.38  -0.29
    22   1    -0.01  -0.14  -0.08     0.00   0.00   0.00    -0.01   0.08   0.07
    23   1    -0.25   0.14   0.17     0.02  -0.01  -0.01    -0.09   0.05   0.05
    24   7     0.01   0.05  -0.05     0.00   0.00   0.00     0.01   0.02  -0.01
    25   1     0.39  -0.20  -0.04    -0.02   0.01   0.00     0.13  -0.08  -0.02
    26   1     0.01  -0.01   0.08     0.02   0.01   0.01    -0.25  -0.10  -0.38
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1498.8729              1503.6809              1546.2873
 Red. masses --      1.6216                 1.7683                 1.0607
 Frc consts  --      2.1464                 2.3557                 1.4943
 IR Inten    --     53.6692               128.3438                11.8151
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.10   0.00     0.00  -0.02   0.00    -0.04  -0.01  -0.01
     2   6     0.02   0.05  -0.10     0.00   0.01  -0.02    -0.02  -0.01  -0.03
     3   1     0.16   0.52  -0.05     0.03   0.10   0.01    -0.11  -0.36  -0.09
     4   1    -0.03   0.29   0.01     0.00   0.10   0.00     0.41   0.44  -0.14
     5   1    -0.37   0.30   0.13    -0.05   0.07   0.06     0.41   0.02   0.50
     6   6    -0.06  -0.04   0.13    -0.01  -0.01   0.02    -0.01  -0.01   0.03
     7   7     0.02  -0.01   0.02     0.00   0.00   0.00     0.01   0.00   0.01
     8   1    -0.11  -0.26   0.43    -0.02  -0.05   0.08    -0.03   0.04   0.11
     9   1    -0.03  -0.03  -0.08     0.00  -0.01  -0.02     0.01   0.00  -0.07
    10   1    -0.09   0.01  -0.01    -0.02   0.01   0.00    -0.06   0.02  -0.01
    11   8     0.03   0.03  -0.05     0.01   0.00  -0.01     0.01   0.01  -0.01
    12   1     0.02  -0.02   0.03     0.01   0.00   0.00     0.01  -0.01   0.00
    13   8    -0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.02  -0.05  -0.03    -0.11   0.32   0.19    -0.01   0.02   0.01
    15   8     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
    16   1    -0.11   0.05  -0.02     0.50  -0.33   0.02    -0.02   0.09   0.07
    17   6     0.00   0.01   0.01     0.01  -0.09  -0.04     0.00  -0.01   0.00
    18   6     0.01  -0.02  -0.02    -0.03   0.15   0.10     0.00   0.00   0.00
    19   6     0.01  -0.01   0.01    -0.06   0.08  -0.05     0.00  -0.01   0.00
    20   8    -0.01   0.01   0.01     0.03  -0.07  -0.04     0.00   0.00   0.00
    21   1    -0.05   0.05  -0.04     0.20  -0.18   0.12    -0.03  -0.04   0.07
    22   1     0.00   0.00   0.00     0.02   0.04   0.04     0.00   0.00   0.00
    23   1     0.01  -0.01   0.00    -0.08   0.05  -0.01    -0.01   0.00   0.00
    24   7     0.00   0.00   0.00     0.01   0.02   0.00     0.00   0.00   0.00
    25   1     0.01   0.00   0.01     0.01  -0.06  -0.03     0.01   0.00   0.00
    26   1    -0.01   0.04  -0.10    -0.01  -0.27   0.45     0.00   0.04  -0.06
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1550.3441              1556.9173              1558.2827
 Red. masses --      1.1202                 1.1115                 1.0958
 Frc consts  --      1.5864                 1.5874                 1.5678
 IR Inten    --     72.4780                48.7225                38.4353
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00     0.02   0.02  -0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.02  -0.06     0.00   0.00   0.01
     3   1     0.02   0.06   0.05    -0.08  -0.20   0.63     0.01   0.04  -0.07
     4   1    -0.09  -0.06   0.03    -0.49   0.18   0.13     0.04  -0.03  -0.01
     5   1    -0.06  -0.01  -0.09     0.31  -0.29  -0.12    -0.05   0.03   0.00
     6   6     0.00   0.00   0.00    -0.02  -0.02   0.04     0.00   0.00  -0.01
     7   7     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     8   1     0.00  -0.01  -0.01    -0.04  -0.09   0.17     0.00   0.01  -0.02
     9   1     0.00   0.00   0.01     0.00   0.00  -0.02     0.00   0.00   0.00
    10   1     0.01   0.00   0.00    -0.05  -0.03   0.01     0.01   0.00   0.00
    11   8     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.01   0.01   0.04     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.06   0.15   0.07     0.00   0.00   0.01     0.01   0.11   0.14
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.01   0.47   0.43    -0.05   0.00  -0.03    -0.38   0.20  -0.06
    17   6     0.01  -0.05  -0.03     0.00   0.00   0.00    -0.03  -0.05  -0.02
    18   6    -0.01   0.05   0.03     0.00   0.00   0.00    -0.01   0.04   0.03
    19   6     0.02  -0.02  -0.03     0.00   0.00   0.00    -0.03  -0.03   0.01
    20   8     0.01  -0.02  -0.01     0.00   0.00   0.00     0.01  -0.02  -0.01
    21   1    -0.28  -0.20   0.49     0.07  -0.01  -0.04     0.51  -0.21  -0.12
    22   1     0.00   0.05   0.03     0.00  -0.01  -0.01     0.02  -0.01  -0.02
    23   1    -0.05   0.03   0.01    -0.01   0.00   0.00    -0.07   0.04   0.02
    24   7     0.00   0.01   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    25   1     0.03  -0.03  -0.01     0.01   0.00   0.00     0.04  -0.04  -0.01
    26   1    -0.10   0.10  -0.37     0.05   0.06   0.02     0.39   0.53   0.06
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1714.4385              1716.0108              1814.4575
 Red. masses --      1.0949                 1.0859                 8.6012
 Frc consts  --      1.8962                 1.8840                16.6841
 IR Inten    --     85.0815                98.9545               884.1233
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.01    -0.01   0.00  -0.02    -0.01   0.00  -0.01
     3   1     0.00   0.00   0.01     0.00  -0.01  -0.02    -0.01  -0.03   0.01
     4   1    -0.01  -0.01   0.00     0.02   0.04  -0.01     0.00   0.01   0.00
     5   1     0.00  -0.01  -0.01     0.01   0.02   0.03     0.02  -0.01   0.01
     6   6     0.01   0.00   0.00    -0.01   0.00   0.00     0.09   0.04   0.04
     7   7     0.00  -0.02   0.02     0.01   0.05  -0.05     0.00   0.00   0.00
     8   1     0.01   0.00  -0.02    -0.03  -0.01   0.05     0.00   0.00  -0.03
     9   1     0.06   0.02  -0.22    -0.17  -0.05   0.65     0.02   0.00  -0.02
    10   1    -0.05   0.21  -0.06     0.16  -0.61   0.18    -0.03   0.02  -0.01
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    12   1     0.00   0.00   0.00     0.00   0.00  -0.01    -0.03  -0.03   0.08
    13   8     0.00   0.00   0.00     0.01   0.00   0.00    -0.05  -0.02  -0.03
    14   1     0.03  -0.02   0.00     0.01  -0.01   0.00    -0.01  -0.01  -0.01
    15   8     0.02   0.00   0.00     0.00   0.00   0.00    -0.38   0.03  -0.10
    16   1     0.02  -0.01   0.00     0.01   0.00   0.00     0.03   0.00   0.02
    17   6    -0.01   0.00  -0.02    -0.01   0.00  -0.01    -0.06  -0.03  -0.04
    18   6    -0.03   0.01   0.00     0.00   0.00   0.00     0.65  -0.06   0.16
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00  -0.02
    21   1     0.00  -0.01   0.01     0.00   0.00   0.01    -0.02  -0.03   0.03
    22   1     0.00  -0.02  -0.01     0.00   0.00   0.00    -0.08   0.44   0.24
    23   1    -0.23   0.04   0.63    -0.08   0.01   0.21    -0.13   0.05   0.19
    24   7     0.02  -0.05  -0.05     0.01  -0.02  -0.02     0.01   0.00  -0.01
    25   1     0.03   0.64   0.17     0.01   0.22   0.06     0.00   0.18   0.05
    26   1    -0.01  -0.01   0.01     0.00   0.00   0.00    -0.02  -0.01  -0.03
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1851.4201              3146.5485              3154.6957
 Red. masses --      8.9772                 1.0372                 1.0354
 Frc consts  --     18.1301                 6.0503                 6.0714
 IR Inten    --    476.4549                10.3936                11.9784
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.01  -0.04  -0.03
     2   6    -0.04   0.00  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.01   0.03   0.05     0.00   0.00   0.00    -0.54   0.13  -0.03
     4   1    -0.05   0.06   0.00     0.00   0.00   0.00     0.18  -0.01   0.61
     5   1     0.00  -0.02  -0.01     0.00   0.00   0.00     0.29   0.36  -0.27
     6   6     0.58   0.26   0.26     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.02  -0.03  -0.18     0.00   0.00   0.00     0.01   0.00   0.00
     9   1    -0.03  -0.01   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.04  -0.16   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    11   8    -0.04  -0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.17  -0.17   0.43     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.34  -0.16  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01   0.00   0.00     0.04   0.04  -0.05     0.00   0.00   0.00
    15   8     0.06  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.31  -0.38   0.40     0.00   0.00   0.00
    17   6     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.10   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.03   0.03  -0.03     0.00   0.00   0.00
    20   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.19   0.37   0.24     0.00   0.00   0.00
    22   1     0.01  -0.06  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.03  -0.01  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    24   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.03  -0.05  -0.02     0.00   0.00   0.01     0.00   0.00   0.00
    26   1     0.00   0.00   0.01     0.45  -0.31  -0.26     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3163.4849              3178.9119              3223.7016
 Red. masses --      1.0849                 1.0869                 1.1040
 Frc consts  --      6.3970                 6.4711                 6.7594
 IR Inten    --      4.7984                11.7307                18.7599
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.08   0.02  -0.01     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.09   0.02  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.02   0.00  -0.06     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.02  -0.03   0.02     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.96  -0.23   0.10     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.52  -0.53   0.65     0.00   0.00   0.00     0.05   0.05  -0.06
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.02   0.02  -0.02     0.00   0.00   0.00     0.27   0.34  -0.35
    17   6     0.04   0.04  -0.06     0.00   0.00   0.00     0.00   0.00   0.01
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6    -0.01   0.00   0.00     0.00   0.00   0.00    -0.06   0.02   0.07
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.03   0.06   0.04     0.00   0.00   0.00    -0.12  -0.20  -0.12
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.08  -0.06  -0.05     0.00   0.00   0.00     0.58  -0.40  -0.33
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3236.0962              3238.0452              3248.8336
 Red. masses --      1.1040                 1.1044                 1.1051
 Frc consts  --      6.8119                 6.8223                 6.8726
 IR Inten    --     11.5484                 7.6074                 6.2771
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.04  -0.08     0.00   0.00   0.00    -0.09  -0.02   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     3   1     0.24  -0.05   0.00     0.00   0.00   0.00     0.76  -0.19   0.04
     4   1     0.22   0.00   0.70     0.00   0.00   0.00     0.05   0.00   0.21
     5   1    -0.34  -0.43   0.30     0.00   0.00   0.00     0.29   0.39  -0.28
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.04  -0.01   0.01     0.00   0.00   0.00     0.11  -0.03   0.01
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.03   0.04  -0.05     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.25   0.31  -0.34     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.04  -0.08  -0.01     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.34   0.63   0.43     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.09   0.04   0.05     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3606.0801              3614.1323              3683.3697
 Red. masses --      1.0548                 1.0532                 1.0934
 Frc consts  --      8.0815                 8.1057                 8.7402
 IR Inten    --     51.0090                47.9869                78.2424
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00    -0.01   0.03  -0.05     0.03  -0.06  -0.05
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     9   1     0.01  -0.02   0.00     0.34  -0.62   0.00    -0.35   0.61  -0.02
    10   1     0.00   0.01   0.02    -0.12   0.20   0.66    -0.10   0.19   0.67
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.17   0.49  -0.01     0.00  -0.01   0.00     0.00  -0.01   0.00
    24   7     0.00  -0.02  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.18  -0.24   0.80     0.01   0.01  -0.03     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3687.0446              3930.7859              3938.3989
 Red. masses --      1.0917                 1.0674                 1.0671
 Frc consts  --      8.7443                 9.7172                 9.7522
 IR Inten    --     89.5077               236.6176               243.1225
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00    -0.05  -0.02  -0.02     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.85   0.33   0.41    -0.01   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00  -0.02
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.01   0.00   0.00     0.96  -0.04   0.27
    23   1     0.30   0.80   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    24   7    -0.03  -0.07   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.09   0.13  -0.48     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  8 and mass  15.99491
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  8 and mass  15.99491
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  7 and mass  14.00307
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number 29 and mass  62.92960
 Atom    28 has atomic number 17 and mass  34.96885
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2949.583584509.380365831.88292
           X            0.99906   0.02538   0.03505
           Y           -0.02607   0.99947   0.01928
           Z           -0.03454  -0.02017   0.99920
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02936     0.01921     0.01485
 Rotational constants (GHZ):           0.61186     0.40022     0.30946
 Zero-point vibrational energy     611707.8 (Joules/Mol)
                                  146.20168 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     28.26    56.00    71.97   104.27   145.13
          (Kelvin)            166.10   180.19   191.69   207.20   250.82
                              295.54   324.70   337.81   352.21   373.52
                              420.49   432.39   449.42   553.72   556.85
                              672.57   741.13   792.37   794.01   806.33
                              856.08   920.80   963.04   982.64  1028.00
                             1124.62  1139.19  1240.04  1241.86  1401.49
                             1408.31  1548.15  1553.07  1591.81  1597.34
                             1707.49  1711.97  1730.08  1768.29  1799.59
                             1809.23  1892.89  1906.86  1973.73  1976.74
                             2043.16  2065.60  2122.65  2132.73  2156.54
                             2163.46  2224.76  2230.60  2240.05  2242.02
                             2466.69  2468.95  2610.60  2663.78  4527.18
                             4538.90  4551.54  4573.74  4638.18  4656.01
                             4658.82  4674.34  5188.34  5199.92  5299.54
                             5304.83  5655.52  5666.47
 
 Zero-point correction=                           0.232987 (Hartree/Particle)
 Thermal correction to Energy=                    0.250043
 Thermal correction to Enthalpy=                  0.250987
 Thermal correction to Gibbs Free Energy=         0.185716
 Sum of electronic and zero-point Energies=          -2747.356887
 Sum of electronic and thermal Energies=             -2747.339831
 Sum of electronic and thermal Enthalpies=           -2747.338887
 Sum of electronic and thermal Free Energies=        -2747.404158
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.904             59.753            137.374
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.717
 Vibrational            155.127             53.792             60.536
 Vibration     1          0.593              1.986              6.670
 Vibration     2          0.594              1.981              5.313
 Vibration     3          0.595              1.978              4.817
 Vibration     4          0.599              1.967              4.085
 Vibration     5          0.604              1.948              3.437
 Vibration     6          0.608              1.937              3.175
 Vibration     7          0.610              1.928              3.018
 Vibration     8          0.613              1.920              2.899
 Vibration     9          0.616              1.909              2.750
 Vibration    10          0.627              1.874              2.388
 Vibration    11          0.640              1.832              2.084
 Vibration    12          0.650              1.802              1.913
 Vibration    13          0.655              1.788              1.842
 Vibration    14          0.660              1.771              1.768
 Vibration    15          0.668              1.746              1.664
 Vibration    16          0.688              1.688              1.461
 Vibration    17          0.693              1.673              1.414
 Vibration    18          0.701              1.650              1.350
 Vibration    19          0.754              1.503              1.020
 Vibration    20          0.755              1.498              1.012
 Vibration    21          0.825              1.322              0.745
 Vibration    22          0.870              1.217              0.621
 Vibration    23          0.906              1.138              0.543
 Vibration    24          0.907              1.136              0.540
 Vibration    25          0.916              1.117              0.523
 Vibration    26          0.953              1.042              0.458
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.377267D-85        -85.423351       -196.694535
 Total V=0       0.553473D+22         21.743097         50.065330
 Vib (Bot)       0.331990-100       -100.478875       -231.361160
 Vib (Bot)    1  0.105468D+02          1.023122          2.355825
 Vib (Bot)    2  0.531632D+01          0.725611          1.670781
 Vib (Bot)    3  0.413277D+01          0.616241          1.418948
 Vib (Bot)    4  0.284482D+01          0.454055          1.045500
 Vib (Bot)    5  0.203425D+01          0.308404          0.710126
 Vib (Bot)    6  0.177204D+01          0.248473          0.572130
 Vib (Bot)    7  0.162970D+01          0.212108          0.488397
 Vib (Bot)    8  0.152890D+01          0.184378          0.424546
 Vib (Bot)    9  0.141042D+01          0.149348          0.343886
 Vib (Bot)   10  0.115437D+01          0.062346          0.143557
 Vib (Bot)   11  0.968683D+00         -0.013818         -0.031818
 Vib (Bot)   12  0.874375D+00         -0.058302         -0.134246
 Vib (Bot)   13  0.837106D+00         -0.077219         -0.177804
 Vib (Bot)   14  0.799233D+00         -0.097327         -0.224103
 Vib (Bot)   15  0.748316D+00         -0.125915         -0.289929
 Vib (Bot)   16  0.653537D+00         -0.184730         -0.425356
 Vib (Bot)   17  0.632624D+00         -0.198855         -0.457880
 Vib (Bot)   18  0.604532D+00         -0.218581         -0.503300
 Vib (Bot)   19  0.468203D+00         -0.329565         -0.758852
 Vib (Bot)   20  0.464847D+00         -0.332690         -0.766048
 Vib (Bot)   21  0.361603D+00         -0.441769         -1.017210
 Vib (Bot)   22  0.314759D+00         -0.502022         -1.155948
 Vib (Bot)   23  0.284757D+00         -0.545526         -1.256119
 Vib (Bot)   24  0.283861D+00         -0.546895         -1.259271
 Vib (Bot)   25  0.277212D+00         -0.557188         -1.282973
 Vib (Bot)   26  0.252242D+00         -0.598182         -1.377365
 Vib (V=0)       0.487049D+07          6.687573         15.398706
 Vib (V=0)    1  0.110587D+02          1.043703          2.403215
 Vib (V=0)    2  0.583978D+01          0.766396          1.764693
 Vib (V=0)    3  0.466291D+01          0.668657          1.539639
 Vib (V=0)    4  0.338843D+01          0.529998          1.220366
 Vib (V=0)    5  0.259479D+01          0.414103          0.953507
 Vib (V=0)    6  0.234123D+01          0.369443          0.850675
 Vib (V=0)    7  0.220468D+01          0.343345          0.790581
 Vib (V=0)    8  0.210858D+01          0.323990          0.746014
 Vib (V=0)    9  0.199642D+01          0.300252          0.691356
 Vib (V=0)   10  0.175801D+01          0.245020          0.564180
 Vib (V=0)   11  0.159011D+01          0.201428          0.463805
 Vib (V=0)   12  0.150724D+01          0.178182          0.410280
 Vib (V=0)   13  0.147506D+01          0.168810          0.388700
 Vib (V=0)   14  0.144275D+01          0.159190          0.366549
 Vib (V=0)   15  0.139999D+01          0.146124          0.336463
 Vib (V=0)   16  0.132287D+01          0.121516          0.279802
 Vib (V=0)   17  0.130636D+01          0.116062          0.267243
 Vib (V=0)   18  0.128451D+01          0.108738          0.250379
 Vib (V=0)   19  0.118499D+01          0.073716          0.169736
 Vib (V=0)   20  0.118270D+01          0.072875          0.167802
 Vib (V=0)   21  0.111705D+01          0.048074          0.110695
 Vib (V=0)   22  0.109082D+01          0.037755          0.086933
 Vib (V=0)   23  0.107540D+01          0.031571          0.072694
 Vib (V=0)   24  0.107496D+01          0.031392          0.072282
 Vib (V=0)   25  0.107170D+01          0.030075          0.069251
 Vib (V=0)   26  0.106002D+01          0.025315          0.058291
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.315275D+07          6.498690         14.963786
 
                                                 Ala_SS_Trans_Neu_CuCl_3 from scr
 atch
                                                             IR Spectrum
 
     33      3333       33333333                                     1111111111111111111111111111                                    
     99      6666       22221111                                     887755555444443333222211110099887776665555543333222222111111    
     33      8810       43327654                                     5111555409873277215520981077776698186496551688109643207432107532
     81      7346       98649357                                     1464870649256042567192070696943222439050215775212055654435512090
 
     XX      XXXX       XXXXXXXX                                     XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX      XX                                                      XXXX  X X X XX X  XXXXXXX             XX        X               
     XX                                                              XX      X   X  X  XX  XX              XX                        
     XX                                                              XX          X  X   X  X               X                         
     XX                                                              XX          X  X                                                
                                                                     XX             X                                                
                                                                     XX             X                                                
                                                                     XX             X                                                
                                                                     XX             X                                                
                                                                     XX             X                                                
                                                                     XX                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001124    0.000010960    0.000017151
      2        6          -0.000000388    0.000005607    0.000006167
      3        1          -0.000000597    0.000009279    0.000016928
      4        1          -0.000002792    0.000019101    0.000018159
      5        1           0.000000801    0.000006627    0.000024240
      6        6           0.000002249   -0.000004871    0.000006918
      7        7          -0.000003695    0.000009390   -0.000002964
      8        1          -0.000001998    0.000008248    0.000008027
      9        1          -0.000004048    0.000011617   -0.000007658
     10        1          -0.000005798    0.000018310   -0.000000433
     11        8           0.000004414   -0.000010281    0.000013374
     12        1           0.000004499   -0.000005516    0.000017291
     13        8           0.000002665   -0.000008613    0.000000870
     14        1          -0.000001948    0.000000731   -0.000014891
     15        8          -0.000001060    0.000006034    0.000001549
     16        1           0.000004739   -0.000017915   -0.000001115
     17        6           0.000000662   -0.000004758   -0.000009364
     18        6          -0.000001050    0.000002939    0.000000395
     19        6           0.000002186   -0.000013040   -0.000007059
     20        8          -0.000001157    0.000005576    0.000006557
     21        1           0.000003221   -0.000018040   -0.000014143
     22        1           0.000000598    0.000003867    0.000004450
     23        1          -0.000000513   -0.000008157   -0.000021532
     24        7           0.000000240   -0.000007137   -0.000013133
     25        1           0.000003255   -0.000014151   -0.000010459
     26        1           0.000001991   -0.000010551   -0.000004616
     27       29          -0.000001353    0.000001990   -0.000008943
     28       17          -0.000004000    0.000002754   -0.000025766
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000025766 RMS     0.000009397
 Red2BG is reusing G-inverse.
 Leave Link  716 at Wed Jul 28 23:51:20 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-SC-0028\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\28-Jul-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Ala_SS_Trans_Neu
 _CuCl_3 from scratch\\1,2\C,2.3198221389,-2.1329786361,1.0753431513\C,
 2.5878353272,-0.7531104893,0.4743877626\H,1.2665396487,-2.3827809143,1
 .010531144\H,2.6204570278,-2.1331489512,2.1179148416\H,2.8945775163,-2
 .8974574338,0.5643485522\C,2.2435581299,-0.7587905307,-1.0033765229\N,
 1.7750149195,0.2811832562,1.1342030135\H,3.6425483713,-0.5145903359,0.
 5797811064\H,2.2777884154,1.1574439544,1.162125281\H,1.6112073693,0.02
 40767499,2.0977257051\O,3.0734039622,-1.3529304667,-1.8289518227\H,3.8
 771934838,-1.6687732057,-1.4096056292\O,1.2224364232,-0.2709719338,-1.
 4346517434\H,-3.3164031563,0.5087409788,0.4417294503\O,-0.8642086207,-
 1.0236424414,0.8514244081\H,-3.1702432828,-1.3064124454,-2.0142934491\
 C,-2.7475317251,-0.0796867759,-0.2760040639\C,-2.0409920554,-1.1351941
 768,0.5539871515\C,-3.6920459194,-0.644046071,-1.3299916042\O,-2.70296
 81297,-2.1654615731,0.9986819144\H,-4.1186690711,0.1771224667,-1.89500
 03475\H,-3.6212017205,-2.1884470673,0.7209735663\H,-2.0391980256,1.746
 1633947,-0.8940781082\N,-1.7088407554,0.7936521007,-0.842250941\H,-1.4
 971311207,0.5145089846,-1.7921165232\H,-4.5217400859,-1.184318809,-0.8
 846593548\Cu,0.0336015563,0.7177458291,0.1850250964\Cl,0.3513183787,2.
 9796295422,0.2678799655\\Version=ES64L-G09RevD.01\State=2-A\HF=-2747.5
 898745\S2=0.752929\S2-1=0.\S2A=0.750007\RMSD=3.318e-09\RMSF=9.397e-06\
 ZeroPoint=0.2329872\Thermal=0.250043\Dipole=-1.1715663,-3.3073991,0.53
 889\DipoleDeriv=0.0155048,0.0329399,-0.0084624,0.0018917,0.0499852,-0.
 1250717,0.0096654,-0.0116809,0.0132995,0.2883349,-0.0773286,-0.1238424
 ,-0.1532758,0.4446158,0.2535769,-0.2302838,0.2802359,0.0703121,-0.0186
 063,-0.0642699,-0.0021368,-0.0333079,0.0668893,0.0247793,-0.0331247,0.
 0258361,0.0893956,0.0965636,-0.0252055,-0.042251,-0.0151355,0.0446394,
 -0.0097058,-0.052857,0.0271137,-0.1003989,0.0322147,0.0819031,0.068776
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 024,0.00000714,0.00001313,-0.00000326,0.00001415,0.00001046,-0.0000019
 9,0.00001055,0.00000462,0.00000135,-0.00000199,0.00000894,0.00000400,-
 0.00000275,0.00002577\\\@


 THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED
 BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE
 AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND
 POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE
 SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES
 WITH THE PERSIAN KING.
   --  JOHANN JOACHIM BECHER, 1635-1682
 ACTA LABORATORII CHYMICA MONACENSIS, 1669
 Job cpu time:       4 days  3 hours 51 minutes  2.6 seconds.
 File lengths (MBytes):  RWF=   1196 Int=      0 D2E=      0 Chk=     29 Scr=      2
 Normal termination of Gaussian 09 at Wed Jul 28 23:51:20 2021.
